
FMODB ID: 9LJZ2
Calculation Name: 2D4O-A-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
PDB ID: 2D4O
Chain ID: A
UniProt ID: Q72J89
Base Structure: X-ray
Registration Date: 2025-10-03
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 | 130 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1070495.372361 |
---|---|
FMO2-HF: Nuclear repulsion | 1020634.39014 |
FMO2-HF: Total energy | -49860.982221 |
FMO2-MP2: Total energy | -50007.810234 |
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:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-240.506 | -228.224 | 36.29 | -20.472 | -28.102 | -0.21 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | PHE | 0 | 0.042 | 0.020 | 2.244 | -1.753 | 0.900 | 4.298 | -2.083 | -4.868 | -0.010 |
4 | A | 4 | ARG | 1 | 0.738 | 0.835 | 5.172 | 26.910 | 26.921 | -0.001 | -0.003 | -0.007 | 0.000 |
40 | A | 40 | ALA | 0 | 0.005 | 0.008 | 3.252 | -2.512 | -2.129 | 0.648 | -0.250 | -0.781 | 0.003 |
41 | A | 41 | GLU | -1 | -0.800 | -0.887 | 3.864 | -26.314 | -25.292 | 0.199 | -0.353 | -0.869 | -0.002 |
42 | A | 42 | GLU | -1 | -0.792 | -0.898 | 1.809 | -165.407 | -163.549 | 23.940 | -13.786 | -12.013 | -0.169 |
43 | A | 43 | GLY | 0 | 0.009 | 0.004 | 3.512 | 9.133 | 9.240 | 0.023 | 0.015 | -0.144 | 0.000 |
46 | A | 46 | PRO | 0 | -0.020 | -0.004 | 6.039 | -4.120 | -3.979 | -0.001 | -0.005 | -0.135 | 0.000 |
47 | A | 47 | MET | 0 | 0.003 | -0.015 | 2.390 | 1.433 | 1.863 | 3.432 | -0.806 | -3.056 | 0.000 |
48 | A | 48 | GLY | 0 | 0.046 | 0.003 | 4.556 | 0.538 | 0.603 | -0.001 | -0.014 | -0.050 | 0.000 |
72 | A | 72 | SER | 0 | 0.067 | 0.036 | 3.436 | -4.697 | -4.188 | 0.056 | -0.212 | -0.352 | -0.001 |
74 | A | 74 | GLU | -1 | -0.938 | -0.965 | 2.550 | -81.755 | -78.253 | 3.052 | -2.541 | -4.014 | -0.029 |
75 | A | 75 | ALA | 0 | -0.017 | -0.014 | 2.860 | -2.109 | -0.617 | 0.628 | -0.512 | -1.609 | -0.002 |
76 | A | 76 | LEU | 0 | 0.027 | 0.011 | 3.798 | 2.146 | 2.255 | 0.017 | 0.078 | -0.204 | 0.000 |
5 | A | 5 | PRO | 0 | 0.075 | 0.033 | 8.897 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | PHE | 0 | -0.057 | -0.015 | 11.849 | -0.747 | -0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | THR | 0 | 0.006 | -0.013 | 13.359 | 1.268 | 1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLU | -1 | -0.761 | -0.869 | 16.850 | -12.435 | -12.435 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLU | -1 | -0.872 | -0.930 | 17.426 | -13.894 | -13.894 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASP | -1 | -0.785 | -0.852 | 13.133 | -21.471 | -21.471 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | 0.016 | 0.007 | 14.506 | -0.522 | -0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ASP | -1 | -0.852 | -0.921 | 16.392 | -14.765 | -14.765 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ARG | 1 | 0.841 | 0.915 | 10.104 | 21.998 | 21.998 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LEU | 0 | 0.012 | -0.001 | 11.700 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ASN | 0 | -0.022 | -0.044 | 13.329 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.854 | 0.917 | 11.261 | 21.963 | 21.963 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LEU | 0 | -0.049 | -0.002 | 7.522 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ALA | 0 | -0.027 | 0.011 | 11.661 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLY | 0 | 0.054 | 0.037 | 15.129 | 0.655 | 0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | LYS | 1 | 0.931 | 0.948 | 16.598 | 12.176 | 12.176 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ARG | 1 | 0.950 | 0.984 | 19.008 | 13.567 | 13.567 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | PRO | 0 | 0.068 | 0.046 | 18.887 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | VAL | 0 | 0.002 | 0.010 | 16.142 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | SER | 0 | 0.026 | 0.016 | 19.294 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LEU | 0 | 0.075 | 0.027 | 21.260 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLY | 0 | 0.003 | 0.006 | 22.593 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ALA | 0 | 0.017 | 0.005 | 21.008 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | LEU | 0 | -0.006 | 0.014 | 17.096 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ARG | 1 | 0.831 | 0.864 | 19.564 | 11.171 | 11.171 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | PHE | 0 | -0.049 | -0.010 | 22.014 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | PHE | 0 | 0.016 | -0.012 | 17.422 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ALA | 0 | 0.013 | 0.010 | 16.941 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ARG | 1 | 0.887 | 0.947 | 17.992 | 11.121 | 11.121 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | THR | 0 | -0.026 | -0.023 | 18.509 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLY | 0 | -0.002 | 0.015 | 17.578 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | HIS | 0 | -0.027 | -0.029 | 15.751 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | SER | 0 | -0.023 | -0.009 | 13.981 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | PHE | 0 | -0.043 | -0.017 | 8.805 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | LEU | 0 | -0.026 | -0.017 | 7.673 | 1.256 | 1.256 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLU | -1 | -0.923 | -0.963 | 6.053 | -22.938 | -22.938 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLU | -1 | -0.807 | -0.866 | 6.967 | -22.316 | -22.316 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | PHE | 0 | -0.037 | -0.012 | 6.907 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | 0.013 | 0.006 | 9.657 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | -0.019 | -0.006 | 12.327 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ALA | 0 | 0.039 | 0.009 | 15.942 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | GLN | 0 | -0.007 | 0.005 | 17.719 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ALA | 0 | 0.061 | 0.040 | 20.953 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | VAL | 0 | -0.027 | -0.018 | 23.324 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | TRP | 0 | -0.016 | 0.012 | 26.439 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLN | 0 | -0.051 | -0.041 | 27.508 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLY | 0 | -0.034 | -0.012 | 31.237 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLU | -1 | -0.900 | -0.956 | 33.569 | -7.986 | -7.986 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ALA | 0 | -0.006 | -0.005 | 28.965 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | THR | 0 | -0.021 | -0.011 | 24.504 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | THR | 0 | 0.005 | -0.017 | 23.367 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | VAL | 0 | -0.021 | -0.016 | 17.930 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | LEU | 0 | 0.001 | 0.008 | 20.270 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | VAL | 0 | -0.004 | -0.024 | 14.944 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | THR | 0 | -0.060 | -0.024 | 18.170 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ARG | 1 | 0.701 | 0.797 | 15.363 | 15.705 | 15.705 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | MET | 0 | 0.018 | 0.025 | 11.008 | -0.710 | -0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.802 | -0.860 | 11.178 | -15.921 | -15.921 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | GLY | 0 | 0.024 | -0.015 | 7.183 | -1.454 | -1.454 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ARG | 1 | 0.793 | 0.883 | 5.274 | 28.431 | 28.431 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.067 | 0.038 | 5.743 | -0.844 | -0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ARG | 1 | 0.870 | 0.922 | 6.975 | 26.042 | 26.042 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | GLY | 0 | -0.014 | -0.008 | 4.821 | 1.495 | 1.495 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | LEU | 0 | -0.035 | -0.014 | 5.844 | 1.874 | 1.874 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LEU | 0 | -0.022 | -0.002 | 7.990 | 1.778 | 1.778 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ARG | 1 | 0.891 | 0.940 | 5.827 | 32.681 | 32.681 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ALA | 0 | -0.029 | 0.003 | 8.414 | 1.182 | 1.182 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | VAL | 0 | -0.008 | -0.002 | 10.441 | 1.494 | 1.494 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | VAL | 0 | 0.047 | 0.024 | 13.439 | 1.095 | 1.095 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | LYS | 1 | 0.808 | 0.894 | 13.332 | 18.424 | 18.424 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | SER | 0 | -0.014 | -0.009 | 14.486 | 1.049 | 1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ALA | 0 | 0.009 | -0.005 | 16.283 | 0.817 | 0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | TYR | 0 | -0.007 | 0.001 | 18.277 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ASP | -1 | -0.823 | -0.909 | 17.352 | -15.664 | -15.664 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ALA | 0 | -0.054 | -0.017 | 20.374 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLY | 0 | -0.026 | -0.005 | 22.431 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | VAL | 0 | -0.088 | -0.045 | 21.611 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | TYR | 0 | -0.018 | 0.008 | 23.515 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLU | -1 | -0.846 | -0.891 | 22.292 | -11.244 | -11.244 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | VAL | 0 | -0.001 | -0.006 | 16.257 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ALA | 0 | 0.024 | 0.018 | 19.695 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LEU | 0 | -0.003 | -0.018 | 15.347 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | HIS | 0 | 0.019 | 0.011 | 19.588 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | LEU | 0 | -0.013 | 0.002 | 16.726 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ASP | -1 | -0.870 | -0.934 | 19.058 | -12.261 | -12.261 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | PRO | 0 | 0.032 | -0.003 | 19.038 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLU | -1 | -0.842 | -0.904 | 20.107 | -12.300 | -12.300 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ARG | 1 | 0.820 | 0.905 | 12.559 | 16.333 | 16.333 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | LYS | 1 | 0.879 | 0.916 | 15.311 | 12.341 | 12.341 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLU | -1 | -0.865 | -0.937 | 8.942 | -23.869 | -23.869 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LEU | 0 | -0.015 | -0.014 | 11.302 | -1.066 | -1.066 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLU | -1 | -0.862 | -0.927 | 12.862 | -13.534 | -13.534 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLU | -1 | -0.937 | -0.970 | 12.012 | -20.374 | -20.374 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ALA | 0 | -0.016 | -0.030 | 9.864 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | LEU | 0 | 0.001 | -0.006 | 11.603 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LYS | 1 | 0.886 | 0.943 | 14.753 | 14.257 | 14.257 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ALA | 0 | -0.042 | -0.020 | 12.396 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLU | -1 | -0.829 | -0.883 | 10.298 | -24.929 | -24.929 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | GLY | 0 | -0.002 | 0.007 | 13.908 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | PHE | 0 | -0.017 | -0.014 | 14.345 | 0.637 | 0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | -0.005 | 0.004 | 18.567 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LEU | 0 | -0.022 | -0.020 | 18.498 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | GLY | 0 | 0.007 | 0.031 | 22.613 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | PRO | 0 | -0.018 | -0.023 | 26.014 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | 0.002 | -0.007 | 28.002 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | VAL | 0 | 0.022 | 0.006 | 27.164 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LEU | 0 | -0.026 | 0.000 | 25.243 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ALA | 0 | 0.012 | 0.012 | 28.206 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | VAL | 0 | 0.006 | -0.012 | 28.405 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ARG | 1 | 0.965 | 0.985 | 31.800 | 7.609 | 7.609 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | 0.002 | 0.001 | 31.172 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LEU | 0 | -0.013 | -0.019 | 33.873 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLY | 0 | 0.008 | 0.019 | 34.636 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | SER | 0 | -0.084 | -0.050 | 33.187 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ARG | 0 | 0.088 | 0.059 | 35.595 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |