FMODB ID: V5391
Calculation Name: 3GEK-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3GEK
Chain ID: A
UniProt ID: Q9CHK5
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 132 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1102826.046741 |
---|---|
FMO2-HF: Nuclear repulsion | 1051672.709285 |
FMO2-HF: Total energy | -51153.337457 |
FMO2-MP2: Total energy | -51301.704188 |
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. |
-15.714 | -14.848 | 15.945 | -7.669 | -9.143 | -0.062 |
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 | MET | 0 | 0.026 | 0.008 | 3.558 | -1.271 | 0.444 | 0.023 | -0.863 | -0.875 | 0.002 |
4 | A | 4 | ILE | 0 | 0.002 | -0.010 | 6.300 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ASP | -1 | -0.798 | -0.881 | 1.879 | -13.401 | -16.530 | 14.158 | -5.721 | -5.309 | -0.061 |
6 | A | 6 | GLN | 0 | -0.051 | -0.039 | 2.837 | -1.541 | 0.591 | 1.756 | -1.084 | -2.804 | -0.003 |
7 | A | 7 | LEU | 0 | -0.029 | 0.002 | 4.437 | -0.353 | -0.205 | 0.008 | -0.001 | -0.155 | 0.000 |
8 | A | 8 | ASN | 0 | -0.012 | 0.000 | 5.362 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ILE | 0 | -0.001 | 0.000 | 6.347 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | THR | 0 | 0.026 | -0.002 | 8.642 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASP | -1 | -0.882 | -0.938 | 11.067 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PHE | 0 | -0.019 | -0.006 | 13.504 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | GLN | 0 | -0.046 | -0.013 | 15.196 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | VAL | 0 | -0.003 | -0.012 | 18.779 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | PHE | 0 | -0.006 | 0.000 | 21.692 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | THR | 0 | 0.009 | -0.006 | 25.330 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ASP | -1 | -0.818 | -0.877 | 29.005 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLU | -1 | -0.825 | -0.917 | 31.169 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ASN | 0 | -0.022 | -0.022 | 33.936 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | SER | 0 | -0.014 | -0.007 | 33.362 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ASP | -1 | -0.915 | -0.936 | 35.813 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | LYS | 1 | 0.945 | 0.957 | 36.993 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | PHE | 0 | -0.016 | 0.013 | 37.714 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | VAL | 0 | 0.023 | -0.001 | 37.877 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | SER | 0 | -0.037 | -0.018 | 35.746 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LYS | 1 | 0.825 | 0.904 | 31.954 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ILE | 0 | 0.028 | 0.020 | 30.751 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | TYR | 0 | 0.017 | -0.001 | 26.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LYS | 1 | 0.820 | 0.888 | 25.423 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | PHE | 0 | 0.027 | 0.009 | 18.600 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | SER | 0 | 0.010 | -0.005 | 19.859 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | SER | 0 | -0.020 | -0.010 | 14.448 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LYS | 1 | 0.889 | 0.937 | 13.789 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | MET | 0 | -0.003 | 0.027 | 10.466 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ILE | 0 | 0.012 | 0.003 | 9.813 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LEU | 0 | -0.056 | -0.022 | 9.942 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | SER | 0 | 0.004 | -0.012 | 9.622 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASP | -1 | -0.869 | -0.950 | 11.632 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PHE | 0 | 0.004 | 0.009 | 7.386 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | HIS | 0 | -0.025 | -0.016 | 8.431 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | 0.066 | 0.027 | 12.763 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLN | 0 | 0.006 | -0.016 | 16.109 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | PRO | 0 | -0.008 | -0.024 | 19.212 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLN | 0 | -0.022 | 0.006 | 21.798 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLY | 0 | 0.017 | 0.027 | 20.174 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | PHE | 0 | -0.043 | -0.016 | 20.550 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | LEU | 0 | 0.014 | -0.003 | 15.353 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASN | 0 | -0.049 | -0.028 | 15.986 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLY | 0 | 0.055 | 0.024 | 17.369 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLY | 0 | 0.018 | 0.003 | 16.834 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ALA | 0 | 0.030 | 0.017 | 13.207 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | SER | 0 | 0.017 | 0.000 | 14.578 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LEU | 0 | -0.002 | -0.012 | 17.149 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ALA | 0 | 0.010 | 0.016 | 12.680 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LEU | 0 | 0.034 | 0.010 | 13.016 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ALA | 0 | -0.003 | 0.018 | 14.493 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLU | -1 | -0.931 | -0.971 | 16.731 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ILE | 0 | 0.001 | 0.005 | 10.670 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | THR | 0 | -0.023 | -0.034 | 14.250 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ALA | 0 | 0.033 | 0.023 | 16.195 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLY | 0 | 0.004 | 0.005 | 17.062 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | MET | 0 | -0.039 | -0.023 | 12.505 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | 0.009 | 0.017 | 16.497 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | SER | 0 | 0.013 | -0.028 | 20.087 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | 0.005 | 0.006 | 16.882 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ALA | 0 | -0.014 | 0.002 | 19.170 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ILE | 0 | -0.052 | -0.024 | 20.700 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | 0.002 | -0.002 | 23.276 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | SER | 0 | -0.037 | -0.022 | 22.427 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | GLY | 0 | 0.013 | 0.011 | 22.775 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLN | 0 | -0.040 | -0.018 | 23.741 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | TYR | 0 | -0.056 | -0.010 | 23.813 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | PHE | 0 | 0.021 | 0.021 | 17.682 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ALA | 0 | -0.080 | -0.033 | 19.450 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | PHE | 0 | -0.003 | -0.002 | 17.830 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | 0.065 | 0.042 | 18.891 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLN | 0 | -0.077 | -0.048 | 20.481 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | SER | 0 | -0.027 | -0.028 | 24.102 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ILE | 0 | 0.045 | 0.035 | 21.172 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ASN | 0 | -0.035 | -0.013 | 24.326 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ALA | 0 | 0.038 | 0.006 | 23.212 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ASN | 0 | -0.024 | 0.002 | 25.297 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | HIS | 0 | -0.032 | -0.026 | 21.314 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LEU | 0 | -0.044 | -0.023 | 25.721 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ASN | 0 | -0.017 | -0.015 | 26.009 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | PRO | 0 | -0.005 | 0.006 | 24.426 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LYS | 1 | 0.827 | 0.919 | 18.122 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.865 | 0.915 | 20.847 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | CYS | 0 | -0.062 | -0.005 | 14.982 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | GLU | -1 | -0.816 | -0.894 | 16.204 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLY | 0 | 0.015 | 0.009 | 16.503 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | PHE | 0 | -0.027 | -0.029 | 14.624 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | VAL | 0 | 0.012 | 0.014 | 15.189 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ASN | 0 | -0.014 | -0.014 | 15.888 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ALA | 0 | 0.019 | 0.004 | 16.577 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ARG | 1 | 0.750 | 0.846 | 18.538 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | GLY | 0 | 0.034 | 0.023 | 21.301 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | LEU | 0 | -0.021 | -0.005 | 23.621 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | LEU | 0 | -0.019 | -0.002 | 26.107 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LEU | 0 | -0.006 | 0.003 | 28.051 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LYS | 1 | 0.926 | 0.956 | 30.083 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ASN | 0 | 0.086 | 0.056 | 29.593 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLY | 0 | 0.007 | 0.004 | 30.481 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | LYS | 1 | 0.890 | 0.922 | 30.285 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 1.000 | 0.997 | 29.544 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASN | 0 | 0.035 | 0.025 | 27.584 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | HIS | 0 | 0.022 | 0.048 | 25.029 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | VAL | 0 | -0.038 | -0.016 | 26.053 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | TRP | 0 | 0.024 | 0.000 | 22.921 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLU | -1 | -0.816 | -0.874 | 25.941 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ILE | 0 | 0.006 | -0.010 | 20.478 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LYS | 1 | 0.811 | 0.900 | 23.116 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ILE | 0 | 0.025 | 0.017 | 18.068 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | THR | 0 | -0.024 | -0.012 | 20.528 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ASP | -1 | -0.712 | -0.845 | 20.404 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | GLU | -1 | -0.803 | -0.893 | 19.220 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ASN | 0 | -0.077 | -0.049 | 21.545 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | GLU | -1 | -0.818 | -0.865 | 23.735 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | THR | 0 | -0.024 | -0.012 | 25.409 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | -0.007 | -0.016 | 24.652 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ILE | 0 | 0.026 | 0.029 | 20.758 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | SER | 0 | -0.040 | -0.036 | 22.003 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLN | 0 | 0.008 | 0.017 | 23.918 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ILE | 0 | 0.008 | -0.012 | 20.652 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | THR | 0 | -0.058 | -0.033 | 24.682 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | 0.033 | 0.025 | 20.880 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | VAL | 0 | -0.048 | -0.026 | 24.162 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ASN | 0 | 0.040 | 0.008 | 20.670 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.029 | 0.013 | 23.429 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LEU | 0 | -0.063 | -0.028 | 23.351 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | VAL | 0 | 0.019 | 0.012 | 22.658 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | -0.031 | -0.029 | 24.383 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |