FMODB ID: ZY5KN
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 | OptH |
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 | -1186231.882823 |
---|---|
FMO2-HF: Nuclear repulsion | 1130986.463703 |
FMO2-HF: Total energy | -55245.41912 |
FMO2-MP2: Total energy | -55407.044572 |
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. |
-3.189 | -0.43 | 0.099 | -1.247 | -1.611 | 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 | 0.047 | 0.024 | 2.921 | -0.997 | 1.684 | 0.100 | -1.239 | -1.542 | 0.002 |
4 | A | 6 | GLU | -1 | -0.916 | -0.951 | 5.221 | -2.253 | -2.175 | -0.001 | -0.008 | -0.069 | 0.000 |
5 | A | 7 | PHE | 0 | -0.009 | -0.017 | 8.358 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | ASP | -1 | -0.874 | -0.942 | 6.750 | -1.366 | -1.366 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | GLU | -1 | -0.856 | -0.930 | 9.812 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ILE | 0 | -0.010 | 0.001 | 13.009 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | VAL | 0 | 0.030 | 0.012 | 11.815 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | LYS | 1 | 0.873 | 0.921 | 11.922 | 0.662 | 0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | LYS | 1 | 0.933 | 0.970 | 15.758 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | LEU | 0 | 0.013 | -0.004 | 17.661 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | LEU | 0 | 0.008 | 0.015 | 16.482 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | ASN | 0 | 0.004 | 0.001 | 19.683 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | ILE | 0 | -0.011 | 0.008 | 22.005 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | TYR | 0 | 0.023 | 0.014 | 22.477 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ILE | 0 | 0.048 | 0.011 | 23.075 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ASN | 0 | -0.050 | -0.043 | 25.404 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ASP | -1 | -0.933 | -0.950 | 27.546 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | ILE | 0 | -0.004 | 0.002 | 27.098 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | CYS | 0 | -0.059 | -0.030 | 28.831 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | THR | 0 | 0.054 | 0.036 | 31.619 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | THR | 0 | -0.059 | -0.037 | 32.516 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | GLY | 0 | -0.053 | -0.032 | 33.854 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | GLU | -1 | -0.913 | -0.966 | 34.917 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | LYS | 1 | 0.916 | 0.948 | 37.169 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | ARG | 1 | 0.854 | 0.934 | 34.362 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | LEU | 0 | -0.037 | -0.014 | 39.500 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | LEU | 0 | 0.024 | 0.047 | 42.004 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | ASN | 0 | 0.016 | 0.009 | 44.446 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | ASN | 0 | 0.019 | -0.029 | 47.533 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | TYR | 0 | 0.031 | 0.028 | 49.226 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | GLU | -1 | -0.784 | -0.904 | 46.194 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | LYS | 1 | 0.892 | 0.955 | 42.865 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | SER | 0 | -0.065 | -0.031 | 46.230 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ILE | 0 | 0.066 | 0.031 | 48.421 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | LEU | 0 | 0.005 | -0.002 | 40.798 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ASP | -1 | -0.875 | -0.928 | 44.673 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ARG | 1 | 0.950 | 0.978 | 45.947 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | ILE | 0 | 0.019 | 0.036 | 43.973 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | TYR | 0 | 0.017 | 0.014 | 37.923 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | LYS | 1 | 0.856 | 0.910 | 43.805 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | SER | 0 | -0.020 | -0.024 | 46.565 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | CYS | 0 | -0.016 | -0.013 | 43.863 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | GLU | -1 | -0.871 | -0.928 | 40.780 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | TYR | 0 | -0.053 | -0.015 | 44.569 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | ILE | 0 | -0.009 | -0.012 | 47.415 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | LYS | 1 | 0.836 | 0.909 | 39.397 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | LYS | 1 | 0.943 | 0.990 | 44.970 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ASN | 0 | -0.085 | -0.050 | 46.216 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | TYR | 0 | -0.035 | 0.004 | 48.228 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | GLU | -1 | -0.911 | -0.938 | 43.043 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | LEU | 0 | -0.022 | -0.033 | 44.877 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ASP | -1 | -0.866 | -0.944 | 46.787 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | PHE | 0 | 0.043 | 0.003 | 43.490 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | ASN | 0 | -0.019 | -0.002 | 41.519 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | SER | 0 | -0.020 | -0.009 | 42.939 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | MET | 0 | -0.034 | -0.007 | 45.281 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | TYR | 0 | 0.004 | -0.009 | 34.948 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ASN | 0 | 0.006 | -0.012 | 40.140 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | GLN | 0 | -0.063 | -0.018 | 41.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | ILE | 0 | -0.010 | 0.002 | 38.941 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | ASN | 0 | -0.038 | -0.018 | 35.066 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | ILE | 0 | -0.010 | 0.015 | 36.235 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ASN | 0 | -0.030 | -0.050 | 33.329 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | ASP | -1 | -0.953 | -0.968 | 36.226 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ILE | 0 | 0.012 | 0.026 | 38.620 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | THR | 0 | -0.024 | -0.008 | 37.709 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | THR | 0 | 0.035 | -0.005 | 35.253 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | SER | 0 | -0.005 | -0.016 | 38.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | ASP | -1 | -0.843 | -0.886 | 41.684 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ILE | 0 | 0.013 | 0.003 | 37.549 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | LYS | 1 | 0.885 | 0.950 | 40.111 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | SER | 0 | -0.019 | -0.029 | 43.206 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | LYS | 1 | 0.986 | 1.004 | 45.290 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | ILE | 0 | -0.024 | -0.013 | 41.957 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | ILE | 0 | -0.037 | -0.023 | 46.232 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | GLU | -1 | -0.894 | -0.955 | 48.299 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ALA | 0 | -0.027 | -0.010 | 50.518 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | LEU | 0 | -0.001 | -0.017 | 48.339 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | LEU | 0 | -0.091 | -0.024 | 51.937 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ILE | 0 | -0.015 | -0.003 | 54.230 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | ASP | -1 | -0.782 | -0.859 | 55.592 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | SER | 0 | -0.001 | -0.002 | 54.863 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | ARG | 1 | 0.830 | 0.876 | 55.966 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | PRO | 0 | 0.060 | 0.030 | 54.017 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | SER | 0 | 0.025 | 0.009 | 52.816 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | VAL | 0 | 0.036 | 0.029 | 52.319 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | LYS | 1 | 0.837 | 0.947 | 50.056 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | LEU | 0 | 0.007 | 0.012 | 47.863 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | ALA | 0 | 0.020 | 0.019 | 47.733 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | THR | 0 | 0.019 | 0.010 | 45.928 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | LEU | 0 | -0.010 | -0.010 | 42.705 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | SER | 0 | 0.011 | -0.023 | 42.921 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | PHE | 0 | 0.002 | 0.016 | 42.693 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ILE | 0 | 0.010 | -0.001 | 39.442 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | SER | 0 | -0.067 | -0.031 | 38.771 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | LEU | 0 | 0.041 | 0.009 | 37.995 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | ILE | 0 | -0.021 | -0.012 | 36.035 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ALA | 0 | -0.042 | -0.031 | 34.319 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLU | -1 | -0.907 | -0.958 | 33.047 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | LYS | 1 | 0.911 | 0.974 | 33.069 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | TRP | 0 | -0.055 | -0.027 | 30.808 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | GLY | 0 | 0.065 | 0.028 | 28.556 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | GLU | -1 | -0.964 | -0.979 | 23.926 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | LYS | 1 | 0.859 | 0.949 | 24.725 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | ASN | 0 | 0.019 | 0.000 | 25.409 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ARG | 1 | 1.093 | 1.042 | 26.837 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | ALA | 0 | -0.002 | -0.011 | 28.504 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | LYS | 1 | 0.945 | 0.970 | 28.158 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | ILE | 0 | 0.010 | 0.028 | 31.314 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | MET | 0 | -0.032 | -0.023 | 32.653 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | GLU | -1 | -0.914 | -0.956 | 33.159 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ILE | 0 | -0.022 | -0.007 | 36.104 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | LEU | 0 | 0.005 | 0.001 | 38.117 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | SER | 0 | 0.001 | -0.021 | 37.866 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | ASN | 0 | -0.039 | -0.006 | 40.036 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | GLU | -1 | -0.808 | -0.923 | 42.541 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | ILE | 0 | -0.024 | -0.003 | 42.914 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | VAL | 0 | 0.023 | 0.003 | 42.590 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | GLU | -1 | -0.910 | -0.947 | 44.904 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | LYS | 1 | 0.918 | 0.976 | 47.684 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | ILE | 0 | -0.034 | -0.034 | 45.628 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | SER | 0 | 0.014 | 0.002 | 47.121 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ASN | 0 | -0.053 | -0.021 | 49.851 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | ASN | 0 | -0.053 | -0.036 | 53.139 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | GLY | 0 | 0.096 | 0.047 | 52.682 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | LYS | 1 | 0.957 | 0.977 | 53.363 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ASP | -1 | -0.809 | -0.904 | 56.228 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | PHE | 0 | -0.080 | -0.038 | 48.619 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ILE | 0 | -0.006 | -0.016 | 51.209 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | ASP | -1 | -0.898 | -0.948 | 53.657 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | PHE | 0 | -0.082 | -0.040 | 53.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | ILE | 0 | -0.008 | 0.000 | 50.290 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | ASP | -1 | -0.942 | -0.977 | 53.597 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | ARG | 1 | 0.880 | 0.951 | 55.046 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |