![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 16NLZ
Calculation Name: 2QZ8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2QZ8
Chain ID: A
UniProt ID: P96896
Base Structure: X-ray
Registration Date: 2023-09-27
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 | 146 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1167286.409191 |
---|---|
FMO2-HF: Nuclear repulsion | 1111317.635308 |
FMO2-HF: Total energy | -55968.773883 |
FMO2-MP2: Total energy | -56134.221102 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040550/ligand_interaction/ligand_F040550.png)
Ligand Interaction
![ligand interaction](./Kdata/F040550/ligand_interaction/ligand_interaction_F040550.png)
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:5:LEU)
Summations of interaction energy for
fragment #1(A:5:LEU)
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. |
-9.332 | -2.067 | 5.971 | -3.597 | -9.639 | -0.005 |
Interaction energy analysis for fragmet #1(A:5:LEU)
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 | 7 | ASP | -1 | -0.860 | -0.948 | 3.692 | -3.689 | -2.098 | -0.007 | -0.690 | -0.894 | 0.002 |
4 | A | 8 | ILE | 0 | -0.040 | -0.020 | 5.796 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 9 | ASP | -1 | -0.724 | -0.864 | 2.067 | -0.779 | 0.326 | 2.630 | -1.311 | -2.425 | -0.007 |
6 | A | 10 | ARG | 1 | 0.886 | 0.954 | 2.340 | -0.456 | 1.541 | 1.663 | -0.865 | -2.794 | 0.002 |
7 | A | 11 | ILE | 0 | 0.016 | 0.016 | 4.054 | 0.184 | 0.380 | 0.002 | -0.018 | -0.180 | 0.000 |
8 | A | 12 | LEU | 0 | -0.007 | 0.005 | 6.015 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | VAL | 0 | 0.023 | 0.009 | 2.341 | -0.588 | -0.044 | 0.639 | -0.228 | -0.955 | -0.001 |
10 | A | 14 | ARG | 1 | 0.855 | 0.912 | 5.502 | 0.823 | 0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | GLU | -1 | -0.870 | -0.930 | 7.879 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | LEU | 0 | -0.023 | -0.016 | 7.708 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | ALA | 0 | -0.029 | -0.015 | 8.525 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | ALA | 0 | -0.065 | -0.019 | 10.333 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | ASP | -1 | -0.799 | -0.890 | 13.184 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | GLY | 0 | 0.041 | 0.025 | 13.325 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | ARG | 1 | 0.780 | 0.865 | 14.373 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | VAL | 0 | -0.043 | 0.010 | 12.849 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | THR | 0 | 0.040 | 0.013 | 15.617 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | LEU | 0 | 0.028 | -0.015 | 14.796 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | SER | 0 | 0.008 | -0.006 | 16.030 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | GLU | -1 | -0.871 | -0.929 | 17.182 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | LEU | 0 | 0.036 | 0.013 | 10.876 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | ALA | 0 | -0.029 | -0.010 | 13.188 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | THR | 0 | -0.049 | -0.012 | 15.263 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | ARG | 1 | 0.878 | 0.928 | 13.184 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | ALA | 0 | -0.063 | -0.023 | 10.353 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | GLY | 0 | 0.013 | 0.014 | 12.077 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | LEU | 0 | -0.075 | -0.048 | 10.602 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | SER | 0 | 0.036 | 0.020 | 15.161 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | VAL | 0 | 0.105 | 0.024 | 15.498 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | SER | 0 | 0.022 | -0.004 | 16.133 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | ALA | 0 | 0.005 | 0.024 | 13.178 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | VAL | 0 | 0.029 | 0.054 | 11.273 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | GLN | 0 | 0.061 | 0.038 | 11.417 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | SER | 0 | -0.065 | -0.044 | 12.417 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | ARG | 1 | 0.869 | 0.929 | 5.750 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | VAL | 0 | 0.009 | 0.014 | 7.652 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | ARG | 1 | 0.905 | 0.936 | 8.992 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | ARG | 1 | 0.802 | 0.900 | 2.939 | -1.852 | -1.424 | 0.062 | -0.100 | -0.391 | 0.001 |
41 | A | 45 | LEU | 0 | -0.036 | -0.032 | 2.761 | -0.557 | 0.028 | 0.480 | -0.157 | -0.907 | -0.001 |
42 | A | 46 | GLU | -1 | -0.777 | -0.871 | 5.754 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | SER | 0 | -0.049 | -0.018 | 9.033 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | ARG | 1 | 0.864 | 0.924 | 4.958 | -1.970 | -1.970 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | GLY | 0 | 0.048 | 0.029 | 7.710 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | VAL | 0 | -0.093 | -0.037 | 2.699 | -0.984 | -0.165 | 0.502 | -0.228 | -1.093 | -0.001 |
47 | A | 51 | VAL | 0 | -0.030 | -0.015 | 5.665 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | GLN | 0 | 0.014 | -0.004 | 8.081 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | GLY | 0 | 0.019 | 0.011 | 11.293 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | TYR | 0 | -0.051 | -0.041 | 11.608 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | SER | 0 | -0.014 | 0.004 | 15.385 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | ALA | 0 | 0.021 | 0.008 | 17.871 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | ARG | 1 | 0.927 | 0.966 | 17.620 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | ILE | 0 | 0.005 | 0.008 | 21.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | ASN | 0 | 0.027 | 0.007 | 24.771 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | PRO | 0 | 0.039 | 0.016 | 25.959 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | GLU | -1 | -0.890 | -0.945 | 28.567 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | ALA | 0 | -0.081 | -0.035 | 30.443 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | VAL | 0 | -0.055 | -0.029 | 29.427 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | GLY | 0 | 0.010 | 0.013 | 32.342 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | HIS | 0 | -0.009 | -0.016 | 29.056 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | LEU | 0 | -0.013 | -0.006 | 32.262 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | LEU | 0 | -0.015 | 0.023 | 33.887 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | SER | 0 | 0.031 | 0.024 | 28.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | ALA | 0 | -0.007 | -0.016 | 29.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | PHE | 0 | 0.032 | 0.018 | 24.017 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | VAL | 0 | -0.028 | -0.015 | 28.911 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | ALA | 0 | 0.015 | 0.019 | 29.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | ILE | 0 | -0.005 | -0.014 | 29.064 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | THR | 0 | 0.019 | 0.000 | 31.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | PRO | 0 | 0.069 | 0.036 | 32.118 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | LEU | 0 | -0.077 | -0.048 | 35.154 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | ASP | -1 | -0.841 | -0.909 | 37.995 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | PRO | 0 | -0.035 | -0.023 | 35.297 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | SER | 0 | -0.080 | -0.041 | 35.124 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | GLN | 0 | -0.055 | -0.015 | 36.207 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | PRO | 0 | 0.009 | 0.002 | 31.065 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | ASP | -1 | -0.786 | -0.863 | 30.071 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | ASP | -1 | -0.933 | -0.967 | 28.543 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | ALA | 0 | -0.014 | -0.023 | 29.409 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | PRO | 0 | 0.013 | -0.013 | 24.500 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | ALA | 0 | 0.055 | 0.034 | 26.087 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | ARG | 1 | 0.863 | 0.938 | 26.921 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | LEU | 0 | -0.047 | -0.036 | 28.693 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | GLU | -1 | -0.924 | -0.944 | 22.548 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | HIS | 0 | -0.069 | -0.032 | 26.825 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | ILE | 0 | -0.088 | -0.044 | 29.133 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | GLU | -1 | -0.899 | -0.955 | 27.857 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | GLU | -1 | -0.944 | -0.971 | 27.687 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | VAL | 0 | -0.047 | -0.032 | 25.224 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | GLU | -1 | -0.869 | -0.917 | 21.790 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | SER | 0 | -0.039 | -0.034 | 20.453 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | CYS | 0 | 0.027 | 0.005 | 21.300 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | TYR | 0 | -0.031 | 0.002 | 17.604 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | SER | 0 | 0.033 | 0.021 | 21.625 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | VAL | 0 | -0.061 | -0.032 | 22.148 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | ALA | 0 | 0.003 | 0.006 | 24.389 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | GLY | 0 | -0.030 | -0.023 | 26.305 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | GLU | -1 | -0.945 | -0.979 | 29.793 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | GLU | -1 | -0.827 | -0.885 | 30.430 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | SER | 0 | -0.022 | -0.013 | 28.935 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | TYR | 0 | -0.023 | -0.064 | 24.974 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | VAL | 0 | -0.017 | 0.004 | 24.894 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | MET | 0 | 0.006 | 0.005 | 24.687 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | LEU | 0 | -0.064 | -0.001 | 23.114 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | VAL | 0 | 0.016 | 0.016 | 25.983 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | ARG | 1 | 0.836 | 0.886 | 23.705 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | VAL | 0 | 0.027 | 0.014 | 30.119 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | ALA | 0 | 0.046 | 0.024 | 33.722 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | SER | 0 | 0.007 | -0.010 | 36.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | ALA | 0 | 0.065 | 0.016 | 38.177 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | ARG | 1 | 0.974 | 0.985 | 40.117 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | ALA | 0 | 0.041 | 0.027 | 37.647 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | LEU | 0 | -0.002 | 0.011 | 34.395 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | GLU | -1 | -0.948 | -0.977 | 37.290 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | ASP | -1 | -0.910 | -0.957 | 39.625 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | LEU | 0 | -0.008 | -0.005 | 31.898 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | LEU | 0 | -0.016 | -0.014 | 34.720 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | GLN | 0 | 0.000 | 0.005 | 36.840 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | ARG | 1 | 0.983 | 1.002 | 33.890 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | ILE | 0 | 0.035 | 0.025 | 31.635 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | ARG | 1 | 0.857 | 0.929 | 34.924 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | THR | 0 | -0.031 | -0.020 | 37.470 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | THR | 0 | -0.066 | -0.030 | 33.798 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | ALA | 0 | -0.002 | -0.008 | 32.679 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | ASN | 0 | -0.006 | 0.019 | 34.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | VAL | 0 | -0.006 | 0.004 | 32.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | ARG | 1 | 0.935 | 0.962 | 36.262 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | THR | 0 | 0.007 | -0.014 | 34.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | ARG | 1 | 0.840 | 0.908 | 31.657 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | SER | 0 | 0.002 | 0.004 | 33.327 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | THR | 0 | -0.024 | -0.019 | 31.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | ILE | 0 | 0.005 | -0.005 | 31.914 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | ILE | 0 | -0.020 | 0.004 | 27.545 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | LEU | 0 | -0.025 | -0.010 | 31.748 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | ASN | 0 | 0.027 | -0.004 | 31.137 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | THR | 0 | -0.001 | 0.013 | 25.216 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | PHE | 0 | -0.020 | -0.007 | 27.092 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | TYR | 0 | -0.006 | -0.023 | 21.780 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | SER | 0 | -0.030 | -0.012 | 20.818 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | ASP | -1 | -0.841 | -0.928 | 16.791 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | ARG | 1 | 0.914 | 0.966 | 16.207 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | GLN | 0 | 0.026 | 0.011 | 10.620 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | HIS | 0 | 0.024 | 0.017 | 11.391 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | ILE | 0 | 0.015 | 0.015 | 5.484 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | PRO | 0 | 0.021 | 0.033 | 6.696 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |