FMODB ID: Q1GZY
Calculation Name: 4UF3-A-Xray372
Preferred Name: Bcl-2-like protein 11
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 4UF3
Chain ID: A
ChEMBL ID: CHEMBL5777
UniProt ID: O43521
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 136 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1190263.684331 |
---|---|
FMO2-HF: Nuclear repulsion | 1135016.944627 |
FMO2-HF: Total energy | -55246.739705 |
FMO2-MP2: Total energy | -55408.341243 |
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:3:ALA)
Summations of interaction energy for
fragment #1(A:3:ALA)
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. |
-2.786 | -0.578 | 0.078 | -1.016 | -1.269 | 0.002 |
Interaction energy analysis for fragmet #1(A:3:ALA)
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 | 5 | ILE | 0 | 0.037 | 0.006 | 2.960 | -0.819 | 1.389 | 0.078 | -1.016 | -1.269 | 0.002 |
4 | A | 6 | GLU | -1 | -0.870 | -0.937 | 5.693 | -2.453 | -2.453 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | PHE | 0 | -0.005 | -0.004 | 8.743 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | ASP | -1 | -0.848 | -0.910 | 7.770 | -0.937 | -0.937 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | GLU | -1 | -0.833 | -0.922 | 10.259 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ILE | 0 | -0.024 | 0.002 | 13.464 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | VAL | 0 | 0.021 | 0.008 | 11.847 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | LYS | 1 | 0.804 | 0.885 | 10.244 | 0.848 | 0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | LYS | 1 | 0.846 | 0.914 | 15.942 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | LEU | 0 | 0.012 | -0.001 | 17.457 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | LEU | 0 | 0.005 | 0.002 | 15.949 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | ASN | 0 | -0.046 | -0.030 | 19.188 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | ILE | 0 | 0.006 | 0.011 | 22.019 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | TYR | 0 | 0.021 | 0.010 | 22.456 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ILE | 0 | 0.027 | 0.007 | 22.695 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ASN | 0 | -0.014 | -0.018 | 25.351 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ASP | -1 | -0.908 | -0.933 | 27.667 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | ILE | 0 | -0.009 | 0.002 | 26.824 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | CYS | 0 | -0.068 | -0.027 | 28.733 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | THR | 0 | 0.032 | 0.002 | 31.460 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | THR | 0 | -0.053 | -0.037 | 32.419 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | GLY | 0 | -0.052 | -0.029 | 33.711 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | GLU | -1 | -0.899 | -0.968 | 34.260 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | LYS | 1 | 0.930 | 0.956 | 36.169 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | ARG | 1 | 0.896 | 0.957 | 33.968 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | LEU | 0 | 0.005 | -0.001 | 38.619 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | LEU | 0 | 0.005 | 0.042 | 41.737 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | ASN | 0 | 0.002 | -0.025 | 44.170 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | ASN | 0 | 0.008 | -0.018 | 47.283 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | TYR | 0 | 0.031 | 0.028 | 48.868 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | GLU | -1 | -0.766 | -0.860 | 46.230 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | LYS | 1 | 0.817 | 0.913 | 42.762 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | SER | 0 | -0.054 | -0.032 | 45.914 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ILE | 0 | 0.046 | 0.016 | 48.729 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | LEU | 0 | 0.017 | 0.009 | 40.822 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ASP | -1 | -0.826 | -0.894 | 44.782 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ARG | 1 | 0.824 | 0.903 | 45.863 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | ILE | 0 | 0.029 | 0.026 | 44.411 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | TYR | 0 | 0.019 | 0.012 | 37.741 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | LYS | 1 | 0.809 | 0.877 | 43.989 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | SER | 0 | -0.017 | -0.014 | 46.678 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | CYS | 0 | -0.040 | -0.023 | 43.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | GLU | -1 | -0.873 | -0.940 | 41.183 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | TYR | 0 | -0.074 | -0.027 | 44.549 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | ILE | 0 | 0.016 | 0.002 | 47.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | LYS | 1 | 0.797 | 0.883 | 39.487 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | LYS | 1 | 0.930 | 0.976 | 44.761 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ASN | 0 | -0.078 | -0.043 | 46.440 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | TYR | 0 | 0.007 | 0.014 | 48.421 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | GLU | -1 | -0.903 | -0.932 | 42.407 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | LEU | 0 | 0.004 | -0.010 | 44.916 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ASP | -1 | -0.867 | -0.923 | 46.825 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | PHE | 0 | 0.041 | -0.005 | 43.888 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | ASN | 0 | 0.009 | 0.009 | 40.775 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | SER | 0 | -0.045 | -0.030 | 42.931 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | MET | 0 | -0.032 | -0.015 | 45.232 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | TYR | 0 | -0.010 | -0.017 | 35.052 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ASN | 0 | -0.016 | -0.029 | 40.430 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | GLN | 0 | -0.050 | -0.008 | 41.411 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | ILE | 0 | -0.020 | -0.004 | 39.366 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | ASN | 0 | -0.011 | -0.006 | 35.019 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | ILE | 0 | 0.003 | 0.018 | 36.385 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ASN | 0 | -0.048 | -0.049 | 33.167 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | ASP | -1 | -0.965 | -0.961 | 36.433 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ILE | 0 | 0.015 | 0.018 | 38.993 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | THR | 0 | -0.008 | -0.031 | 38.106 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | THR | 0 | -0.017 | -0.043 | 35.193 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | SER | 0 | 0.022 | 0.012 | 38.468 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | ASP | -1 | -0.851 | -0.878 | 41.981 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ILE | 0 | 0.000 | 0.001 | 37.770 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | LYS | 1 | 0.798 | 0.906 | 40.149 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | SER | 0 | -0.026 | -0.023 | 43.329 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | LYS | 1 | 0.872 | 0.899 | 45.302 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | ILE | 0 | -0.039 | -0.009 | 41.806 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | ILE | 0 | -0.033 | -0.020 | 46.167 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | GLU | -1 | -0.804 | -0.888 | 48.622 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ALA | 0 | 0.002 | 0.010 | 50.945 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | LEU | 0 | 0.024 | 0.001 | 48.588 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | LEU | 0 | -0.081 | -0.037 | 51.931 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ILE | 0 | -0.033 | -0.014 | 54.419 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | ASP | -1 | -0.807 | -0.865 | 56.074 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | SER | 0 | 0.000 | -0.004 | 54.908 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | ARG | 1 | 0.862 | 0.895 | 55.709 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | PRO | 0 | 0.024 | 0.015 | 54.087 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | SER | 0 | 0.039 | 0.011 | 53.036 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | VAL | 0 | 0.044 | 0.033 | 52.322 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | LYS | 1 | 0.819 | 0.930 | 50.151 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | LEU | 0 | 0.010 | 0.018 | 47.991 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | ALA | 0 | 0.010 | 0.017 | 47.832 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | THR | 0 | 0.013 | -0.012 | 45.972 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | LEU | 0 | -0.005 | -0.007 | 42.777 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | SER | 0 | 0.009 | -0.021 | 43.040 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | PHE | 0 | 0.006 | 0.012 | 42.884 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ILE | 0 | 0.013 | 0.000 | 39.484 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | SER | 0 | -0.041 | -0.013 | 38.854 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | LEU | 0 | 0.055 | 0.022 | 37.988 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | ILE | 0 | -0.017 | -0.016 | 36.416 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ALA | 0 | -0.038 | -0.030 | 34.495 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLU | -1 | -0.895 | -0.929 | 33.189 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | LYS | 1 | 0.896 | 0.955 | 33.204 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | TRP | 0 | -0.044 | -0.030 | 31.340 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | GLY | 0 | 0.041 | 0.024 | 28.981 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | GLU | -1 | -0.845 | -0.901 | 23.650 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | LYS | 1 | 0.852 | 0.947 | 25.155 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | ASN | 0 | 0.025 | 0.011 | 24.774 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ARG | 1 | 1.040 | 1.019 | 26.663 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | ALA | 0 | 0.027 | 0.009 | 28.663 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | LYS | 1 | 0.839 | 0.903 | 29.373 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | ILE | 0 | 0.024 | 0.030 | 31.451 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | MET | 0 | -0.004 | -0.011 | 32.942 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | GLU | -1 | -0.793 | -0.869 | 33.221 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ILE | 0 | -0.001 | 0.004 | 36.177 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | LEU | 0 | 0.017 | 0.007 | 38.131 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | SER | 0 | -0.010 | -0.033 | 37.393 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | ASN | 0 | -0.035 | -0.031 | 40.085 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | GLU | -1 | -0.776 | -0.880 | 42.980 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | ILE | 0 | -0.018 | 0.007 | 43.218 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | VAL | 0 | 0.040 | 0.014 | 42.321 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | GLU | -1 | -0.894 | -0.930 | 44.934 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | LYS | 1 | 0.892 | 0.958 | 47.721 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | ILE | 0 | -0.013 | -0.016 | 45.666 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | SER | 0 | 0.007 | -0.006 | 47.467 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ASN | 0 | -0.064 | -0.030 | 50.143 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | ASN | 0 | -0.041 | -0.031 | 53.433 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | GLY | 0 | 0.074 | 0.033 | 52.452 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | LYS | 1 | 0.801 | 0.892 | 53.191 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ASP | -1 | -0.765 | -0.876 | 56.161 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | PHE | 0 | -0.059 | -0.034 | 48.714 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ILE | 0 | 0.022 | 0.012 | 51.308 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | ASP | -1 | -0.819 | -0.896 | 53.926 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | PHE | 0 | -0.023 | -0.011 | 53.448 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | ILE | 0 | 0.008 | 0.021 | 50.084 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | ASP | -1 | -0.837 | -0.894 | 53.416 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | ARG | 1 | 0.799 | 0.886 | 55.108 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |