
FMODB ID: 1YQLZ
Calculation Name: 1DYT-A-Xray547
Preferred Name:
Target Type:
Ligand Name: citric acid | fe (iii) ion
Ligand 3-letter code: CIT | FE
Ligand of Interest (LOI):
PDB ID: 1DYT
Chain ID: A
UniProt ID: P12724
Base Structure: X-ray
Registration Date: 2025-10-05
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Homology Modeling |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 129 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1248859.149014 |
---|---|
FMO2-HF: Nuclear repulsion | 1193051.585889 |
FMO2-HF: Total energy | -55807.563125 |
FMO2-MP2: Total energy | -55966.234428 |
3D Structure
Ligand structure

Ligand Interaction

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:1:ARG)
Summations of interaction energy for
fragment #1(A:1:ARG)
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. |
270.527 | 284.323 | 17.199 | -12.042 | -18.951 | -0.132 |
Interaction energy analysis for fragmet #1(A:1:ARG)
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 | 3 | PRO | 0 | 0.058 | 0.034 | 2.573 | -13.057 | -10.334 | 1.216 | -1.513 | -2.425 | -0.015 |
4 | A | 4 | GLN | 0 | 0.023 | 0.019 | 4.228 | -0.300 | -0.045 | -0.001 | -0.016 | -0.238 | 0.000 |
5 | A | 5 | PHE | 0 | 0.006 | 0.014 | 2.953 | 4.693 | 6.065 | 0.092 | -0.556 | -0.907 | -0.002 |
6 | A | 6 | THR | 0 | -0.020 | -0.026 | 1.818 | -48.337 | -47.937 | 10.879 | -6.061 | -5.218 | -0.075 |
7 | A | 7 | ARG | 1 | 0.828 | 0.880 | 2.554 | 54.914 | 58.204 | 2.328 | -1.545 | -4.073 | -0.015 |
8 | A | 8 | ALA | 0 | 0.060 | 0.046 | 3.618 | 3.475 | 3.572 | 0.006 | 0.135 | -0.238 | 0.000 |
10 | A | 10 | TRP | 0 | 0.024 | 0.000 | 2.516 | -9.647 | -5.403 | 2.535 | -1.886 | -4.893 | -0.022 |
11 | A | 11 | PHE | 0 | 0.000 | 0.011 | 4.530 | 5.318 | 5.413 | -0.001 | -0.027 | -0.067 | 0.000 |
111 | A | 115 | ASP | -1 | -0.790 | -0.884 | 3.431 | -89.753 | -89.109 | 0.007 | -0.321 | -0.330 | -0.002 |
113 | A | 117 | ARG | 1 | 0.807 | 0.871 | 2.733 | 92.750 | 93.426 | 0.138 | -0.252 | -0.562 | -0.001 |
9 | A | 9 | GLN | 0 | 0.053 | 0.022 | 5.181 | -1.875 | -1.875 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ALA | 0 | 0.011 | -0.006 | 6.681 | 4.616 | 4.616 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ILE | 0 | -0.005 | -0.001 | 6.288 | 3.271 | 3.271 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLN | 0 | -0.008 | -0.006 | 5.593 | 3.122 | 3.122 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | HIS | 0 | -0.041 | -0.023 | 8.885 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ILE | 0 | -0.037 | 0.002 | 12.003 | 2.961 | 2.961 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | SER | 0 | 0.022 | 0.005 | 14.117 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | 0.039 | 0.036 | 16.972 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ASN | 0 | -0.004 | -0.009 | 20.523 | 1.053 | 1.053 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | PRO | 0 | -0.001 | 0.027 | 18.194 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PRO | 0 | 0.025 | 0.015 | 19.092 | 1.151 | 1.151 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ARG | 1 | 1.030 | 1.006 | 20.437 | 22.544 | 22.544 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | CYS | 0 | 0.012 | 0.013 | 15.805 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.030 | -0.007 | 17.409 | -1.615 | -1.615 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ILE | 0 | -0.050 | -0.023 | 18.874 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ALA | 0 | 0.042 | 0.021 | 16.437 | -1.355 | -1.355 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | MET | 0 | 0.000 | 0.008 | 11.291 | -2.425 | -2.425 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ARG | 1 | 0.904 | 0.956 | 12.230 | 26.244 | 26.244 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ALA | 0 | 0.008 | 0.015 | 12.379 | -1.704 | -1.704 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ILE | 0 | -0.018 | 0.000 | 6.998 | -4.049 | -4.049 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ASN | 0 | -0.008 | -0.049 | 7.931 | -7.997 | -7.997 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ASN | 0 | 0.038 | 0.017 | 10.155 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | TYR | 0 | -0.006 | 0.012 | 6.511 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ARG | 1 | 0.802 | 0.888 | 5.478 | 54.130 | 54.130 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | TRP | 0 | 0.101 | 0.056 | 7.706 | 5.192 | 5.192 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ARG | 1 | 0.931 | 0.969 | 9.172 | 41.837 | 41.837 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | CYS | 0 | 0.015 | 0.055 | 9.515 | -3.869 | -3.869 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | LYS | 1 | 0.800 | 0.908 | 7.501 | 54.685 | 54.685 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ASN | 0 | 0.083 | 0.035 | 10.700 | 2.683 | 2.683 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | 0.030 | 0.020 | 12.049 | 3.009 | 3.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASN | 0 | 0.006 | -0.015 | 10.867 | -7.661 | -7.661 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | THR | 0 | 0.019 | 0.005 | 13.386 | 2.161 | 2.161 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | PHE | 0 | 0.006 | 0.011 | 12.767 | -2.388 | -2.388 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | LEU | 0 | 0.014 | -0.007 | 14.781 | 2.584 | 2.584 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ARG | 1 | 0.855 | 0.916 | 17.294 | 24.376 | 24.376 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | THR | 0 | -0.002 | -0.001 | 16.739 | 1.900 | 1.900 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | THR | 0 | 0.043 | 0.020 | 17.561 | -0.993 | -0.993 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | PHE | 0 | 0.043 | 0.001 | 10.053 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ALA | 0 | 0.060 | 0.036 | 14.949 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ASN | 0 | -0.005 | 0.001 | 17.886 | 0.855 | 0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | VAL | 0 | -0.019 | -0.005 | 13.164 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | VAL | 0 | 0.020 | 0.000 | 13.875 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | -0.032 | -0.027 | 16.025 | 1.245 | 1.245 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | VAL | 0 | -0.061 | -0.014 | 17.583 | 1.084 | 1.084 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | CYS | 0 | -0.102 | -0.047 | 11.316 | -3.415 | -3.415 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLY | 0 | 0.035 | 0.034 | 17.315 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ASN | 0 | -0.093 | -0.047 | 20.712 | 2.165 | 2.165 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLN | 0 | 0.011 | 0.004 | 21.631 | -0.809 | -0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | SER | 0 | 0.007 | 0.006 | 20.368 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ILE | 0 | -0.016 | -0.009 | 20.286 | 1.318 | 1.318 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ARG | 1 | 0.904 | 0.952 | 19.890 | 24.577 | 24.577 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | CYS | 0 | -0.062 | -0.006 | 15.390 | -3.011 | -3.011 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | PRO | 0 | -0.032 | -0.027 | 18.303 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | -0.009 | -0.017 | 15.676 | 2.794 | 2.794 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.025 | -0.013 | 12.935 | -1.445 | -1.445 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ARG | 1 | 0.997 | 1.004 | 16.611 | 25.954 | 25.954 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | THR | 0 | 0.049 | 0.027 | 16.809 | 1.277 | 1.277 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LEU | 0 | 0.005 | 0.011 | 12.510 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASN | 0 | -0.029 | -0.042 | 16.856 | 2.124 | 2.124 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ASN | 0 | 0.030 | 0.018 | 12.579 | 2.299 | 2.299 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | HIS | 0 | 0.037 | 0.019 | 15.971 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ARG | 1 | 0.935 | 0.978 | 17.938 | 22.984 | 22.984 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | SER | 0 | 0.005 | -0.001 | 20.234 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ARG | 1 | 0.979 | 0.978 | 21.556 | 21.991 | 21.991 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | PHE | 0 | 0.050 | 0.028 | 24.552 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ARG | 1 | 0.926 | 0.977 | 24.052 | 19.914 | 19.914 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | VAL | 0 | 0.025 | 0.009 | 20.040 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | PRO | 0 | 0.013 | -0.011 | 23.355 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | LEU | 0 | -0.033 | -0.015 | 19.575 | -1.190 | -1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | LEU | 0 | 0.002 | -0.002 | 19.467 | 1.477 | 1.477 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | HIS | 0 | -0.009 | 0.015 | 16.182 | -2.509 | -2.509 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ASP | -1 | -0.762 | -0.881 | 16.488 | -31.547 | -31.547 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | LEU | 0 | -0.067 | -0.033 | 14.592 | 0.796 | 0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | ILE | 0 | 0.008 | 0.000 | 17.966 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | ASN | 0 | -0.008 | -0.021 | 19.540 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | PRO | 0 | 0.028 | 0.002 | 16.862 | -0.858 | -0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | GLY | 0 | 0.016 | 0.022 | 16.936 | -1.017 | -1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | ALA | 0 | -0.036 | -0.009 | 17.069 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | GLN | 0 | 0.033 | 0.007 | 15.988 | -2.424 | -2.424 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | ASN | 0 | -0.008 | -0.013 | 15.135 | -1.606 | -1.606 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | ILE | 0 | 0.038 | 0.001 | 11.225 | 1.068 | 1.068 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | SER | 0 | -0.006 | -0.002 | 14.621 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | ASN | 0 | -0.024 | -0.007 | 17.766 | 1.930 | 1.930 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ARG | 1 | 0.940 | 0.973 | 17.614 | 25.291 | 25.291 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | TYR | 0 | 0.007 | -0.023 | 13.300 | -0.909 | -0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ALA | 0 | 0.030 | 0.017 | 19.741 | 1.112 | 1.112 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | ASP | -1 | -0.803 | -0.914 | 21.009 | -27.339 | -27.339 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | ARG | 1 | 0.919 | 0.959 | 21.533 | 26.192 | 26.192 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | PRO | 0 | 0.026 | 0.013 | 22.332 | -1.049 | -1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | GLY | 0 | 0.035 | 0.016 | 24.123 | 0.674 | 0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | ARG | 1 | 0.926 | 0.961 | 24.732 | 20.562 | 20.562 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | ARG | 1 | 0.850 | 0.923 | 21.807 | 26.438 | 26.438 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | PHE | 0 | -0.045 | -0.019 | 22.677 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | TYR | 0 | 0.037 | 0.012 | 16.662 | -0.746 | -0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | VAL | 0 | -0.006 | -0.001 | 17.060 | 1.124 | 1.124 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | VAL | 0 | 0.016 | 0.004 | 12.748 | -1.718 | -1.718 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | ALA | 0 | 0.072 | 0.037 | 11.202 | 2.445 | 2.445 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | ASP | -1 | -0.752 | -0.843 | 9.572 | -49.700 | -49.700 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | ASN | 0 | 0.018 | 0.000 | 11.382 | 1.715 | 1.715 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | ARG | 1 | 0.835 | 0.932 | 9.056 | 36.525 | 36.525 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | PRO | 0 | 0.040 | 0.013 | 6.386 | 4.702 | 4.702 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | ASP | -1 | -0.799 | -0.866 | 7.441 | -63.952 | -63.952 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | SER | 0 | 0.015 | -0.003 | 9.570 | 3.450 | 3.450 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | PRO | 0 | 0.036 | 0.003 | 13.309 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | ARG | 1 | 0.936 | 0.978 | 15.674 | 29.148 | 29.148 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | TYR | 0 | -0.023 | -0.021 | 14.013 | 1.968 | 1.968 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | PRO | 0 | 0.054 | 0.025 | 13.504 | -2.855 | -2.855 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | VAL | 0 | 0.038 | 0.032 | 13.388 | -1.896 | -1.896 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | VAL | 0 | -0.026 | -0.013 | 9.212 | 0.810 | 0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | PRO | 0 | 0.043 | 0.012 | 10.240 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | VAL | 0 | -0.088 | -0.050 | 6.768 | -5.196 | -5.196 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | HIS | 0 | -0.068 | -0.052 | 6.256 | -10.732 | -10.732 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | LEU | 0 | -0.002 | 0.006 | 8.755 | 4.440 | 4.440 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | ASP | -1 | -0.770 | -0.863 | 11.937 | -39.148 | -39.148 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | THR | 0 | 0.001 | -0.009 | 14.200 | 0.801 | 0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | THR | 0 | 0.017 | -0.001 | 17.172 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | ILE | -1 | -0.833 | -0.886 | 19.870 | -23.422 | -23.422 | 0.000 | 0.000 | 0.000 | 0.000 |