![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6679Z
Calculation Name: 2OB5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OB5
Chain ID: A
UniProt ID: A9CIE0
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 151 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1406361.987053 |
---|---|
FMO2-HF: Nuclear repulsion | 1347863.98681 |
FMO2-HF: Total energy | -58498.000244 |
FMO2-MP2: Total energy | -58665.390066 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019147/ligand_interaction/ligand_F019147.png)
Ligand Interaction
![ligand interaction](./Kdata/F019147/ligand_interaction/ligand_interaction_F019147.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:-3:TYR)
Summations of interaction energy for
fragment #1(A:-3:TYR)
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. |
-6.559 | -1.849 | 1.97 | -2.456 | -4.224 | -0.013 |
Interaction energy analysis for fragmet #1(A:-3:TYR)
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 | -1 | GLN | 0 | -0.012 | -0.005 | 2.572 | -4.890 | -0.395 | 1.972 | -2.442 | -4.025 | -0.013 |
4 | A | 0 | GLY | 0 | 0.020 | 0.006 | 4.825 | -0.234 | -0.178 | -0.001 | -0.004 | -0.051 | 0.000 |
5 | A | 1 | MET | 0 | -0.023 | 0.005 | 7.281 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 2 | LEU | 0 | 0.015 | 0.006 | 8.765 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 3 | LYS | 1 | 0.944 | 0.953 | 12.486 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 4 | ASN | 0 | -0.026 | -0.014 | 15.079 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 5 | ILE | 0 | 0.054 | 0.041 | 11.665 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 6 | ASP | -1 | -0.732 | -0.825 | 8.750 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 7 | PRO | 0 | -0.012 | -0.016 | 5.512 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 8 | ALA | 0 | -0.012 | 0.000 | 5.333 | -0.729 | -0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 9 | LEU | 0 | -0.046 | -0.017 | 6.345 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 10 | ASN | 0 | 0.007 | -0.007 | 6.216 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 11 | ALA | 0 | 0.043 | -0.002 | 7.922 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 12 | ASP | -1 | -0.798 | -0.874 | 10.577 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 13 | VAL | 0 | 0.009 | 0.011 | 11.098 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 14 | LEU | 0 | -0.024 | -0.013 | 11.547 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 15 | HIS | 0 | -0.028 | -0.003 | 14.085 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 16 | ALA | 0 | 0.066 | 0.030 | 16.340 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 17 | LEU | 0 | 0.024 | 0.013 | 14.641 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 18 | ARG | 1 | 0.880 | 0.945 | 18.170 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 19 | ALA | 0 | -0.037 | -0.023 | 20.089 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 20 | MET | 0 | -0.044 | 0.011 | 21.329 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 21 | GLY | 0 | 0.001 | 0.004 | 23.671 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 22 | HIS | 0 | -0.095 | -0.065 | 26.634 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 23 | GLY | 0 | 0.012 | 0.004 | 28.753 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 24 | ASP | -1 | -0.803 | -0.895 | 25.708 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 25 | THR | 0 | 0.001 | -0.006 | 24.752 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 26 | LEU | 0 | -0.012 | -0.007 | 18.313 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 27 | VAL | 0 | 0.019 | 0.012 | 20.127 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 28 | ILE | 0 | 0.003 | 0.019 | 15.581 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 29 | SER | 0 | 0.017 | -0.025 | 16.718 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 30 | ASP | -1 | -0.757 | -0.866 | 15.942 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 31 | THR | 0 | -0.020 | -0.047 | 13.626 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 32 | ASN | 0 | -0.092 | -0.050 | 16.672 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 33 | PHE | 0 | 0.005 | 0.008 | 19.793 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 34 | PRO | 0 | 0.017 | 0.028 | 19.816 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 35 | SER | 0 | 0.078 | 0.015 | 17.700 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 36 | ASP | -1 | -0.883 | -0.950 | 16.955 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 37 | SER | 0 | -0.145 | -0.071 | 19.884 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 38 | VAL | 0 | 0.039 | 0.013 | 22.799 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 39 | ALA | 0 | 0.044 | 0.017 | 19.808 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 40 | ARG | 1 | 0.848 | 0.933 | 21.806 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 41 | GLN | 0 | -0.036 | -0.022 | 24.294 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 42 | THR | 0 | -0.026 | 0.008 | 22.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 43 | THR | 0 | 0.009 | 0.002 | 24.053 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 44 | VAL | 0 | -0.043 | -0.018 | 17.932 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 45 | GLY | 0 | -0.013 | 0.006 | 20.915 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 46 | LYS | 1 | 0.771 | 0.865 | 14.881 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 47 | VAL | 0 | 0.006 | 0.007 | 14.361 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 48 | LEU | 0 | 0.009 | 0.018 | 13.396 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 49 | HIS | 1 | 0.885 | 0.934 | 9.321 | 1.041 | 1.041 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 50 | ILE | 0 | 0.007 | 0.007 | 7.668 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 51 | ASP | -1 | -0.849 | -0.930 | 5.658 | -1.652 | -1.652 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 52 | ASN | 0 | -0.058 | -0.044 | 4.235 | -0.122 | 0.037 | -0.001 | -0.010 | -0.148 | 0.000 |
57 | A | 53 | VAL | 0 | -0.031 | 0.007 | 7.173 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 54 | SER | 0 | 0.072 | 0.029 | 9.954 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 55 | ALA | 0 | 0.066 | 0.021 | 13.175 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 56 | ALA | 0 | 0.037 | 0.025 | 15.631 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 57 | ARG | 1 | 0.799 | 0.863 | 8.019 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 58 | ALA | 0 | 0.029 | 0.006 | 11.420 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 59 | MET | 0 | 0.024 | 0.024 | 12.365 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 60 | LYS | 1 | 0.813 | 0.895 | 13.113 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 61 | ALA | 0 | -0.005 | 0.001 | 10.271 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 62 | ILE | 0 | 0.007 | 0.008 | 12.170 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 63 | LEU | 0 | 0.025 | 0.001 | 14.854 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 64 | SER | 0 | -0.092 | -0.040 | 13.828 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 65 | VAL | 0 | -0.053 | -0.037 | 15.258 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 66 | LEU | 0 | -0.048 | -0.011 | 17.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 67 | PRO | 0 | 0.005 | 0.015 | 19.753 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 68 | LEU | 0 | 0.049 | 0.025 | 22.385 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 69 | ASP | -1 | -0.753 | -0.877 | 25.224 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 70 | THR | 0 | -0.021 | -0.035 | 27.239 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 71 | PRO | 0 | -0.078 | -0.040 | 29.661 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 72 | LEU | 0 | -0.070 | -0.020 | 32.559 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 73 | GLN | 0 | -0.054 | -0.038 | 30.986 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 74 | PRO | 0 | 0.017 | 0.001 | 30.869 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 75 | SER | 0 | 0.004 | 0.005 | 26.665 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 76 | VAL | 0 | 0.016 | 0.001 | 22.723 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 77 | GLY | 0 | 0.013 | 0.019 | 25.638 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 78 | ARG | 1 | 0.817 | 0.903 | 25.142 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 79 | MET | 0 | -0.047 | -0.015 | 24.423 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 80 | GLU | -1 | -0.880 | -0.935 | 27.827 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 81 | VAL | 0 | -0.006 | -0.002 | 29.782 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 82 | MET | 0 | -0.061 | -0.046 | 30.298 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 83 | GLY | 0 | 0.013 | 0.012 | 34.092 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 84 | ALA | 0 | -0.030 | -0.013 | 35.093 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 85 | PRO | 0 | 0.063 | 0.035 | 34.366 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 86 | ASP | -1 | -0.896 | -0.950 | 33.462 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 87 | GLN | 0 | -0.116 | -0.048 | 31.105 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 88 | LEU | 0 | -0.017 | -0.015 | 27.834 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 89 | GLU | -1 | -0.828 | -0.905 | 25.419 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 90 | PRO | 0 | -0.003 | -0.015 | 23.448 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 91 | VAL | 0 | 0.028 | 0.018 | 19.040 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 92 | GLN | 0 | -0.021 | -0.031 | 21.097 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 93 | VAL | 0 | 0.018 | 0.011 | 23.757 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 94 | GLU | -1 | -0.830 | -0.876 | 18.826 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 95 | VAL | 0 | -0.009 | -0.012 | 18.427 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 96 | GLN | 0 | -0.001 | -0.005 | 20.495 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 97 | GLN | 0 | -0.022 | -0.005 | 21.610 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 98 | GLU | -1 | -0.806 | -0.901 | 16.966 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 99 | ILE | 0 | 0.001 | 0.004 | 19.935 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 100 | ASP | -1 | -0.785 | -0.867 | 22.390 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 101 | ALA | 0 | -0.058 | -0.025 | 21.043 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 102 | ALA | 0 | -0.034 | -0.013 | 19.897 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 103 | GLU | -1 | -0.804 | -0.879 | 21.794 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 104 | GLY | 0 | -0.029 | 0.011 | 25.207 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 105 | LYS | 1 | 0.772 | 0.862 | 27.038 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 106 | SER | 0 | -0.059 | -0.039 | 28.163 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 107 | ALA | 0 | 0.003 | -0.011 | 27.257 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 108 | PRO | 0 | -0.022 | -0.009 | 27.867 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 109 | MET | 0 | -0.019 | 0.005 | 23.767 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 110 | TYR | 0 | 0.019 | 0.017 | 28.141 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 111 | GLY | 0 | 0.005 | 0.009 | 29.672 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 112 | ILE | 0 | -0.024 | -0.021 | 28.009 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 113 | GLU | -1 | -0.849 | -0.914 | 30.920 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 114 | ARG | 1 | 0.936 | 0.955 | 27.193 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 115 | PHE | 0 | 0.012 | -0.001 | 29.970 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 116 | ALA | 0 | 0.076 | 0.033 | 31.655 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 117 | PHE | 0 | 0.005 | 0.002 | 23.317 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 118 | TYR | 0 | 0.010 | -0.003 | 25.594 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 119 | GLU | -1 | -0.816 | -0.892 | 28.054 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 120 | LYS | 1 | 0.942 | 0.977 | 28.769 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 121 | ALA | 0 | -0.018 | -0.008 | 24.090 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 122 | LYS | 1 | 0.744 | 0.854 | 25.038 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 123 | GLN | 0 | -0.042 | -0.020 | 27.382 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 124 | ALA | 0 | -0.007 | 0.028 | 23.693 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 125 | TYR | 0 | 0.030 | 0.001 | 20.893 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 126 | CYS | 0 | -0.052 | -0.035 | 18.503 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 127 | VAL | 0 | 0.032 | 0.015 | 17.609 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 128 | ILE | 0 | -0.013 | -0.008 | 13.108 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 129 | THR | 0 | -0.004 | 0.014 | 12.720 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 130 | THR | 0 | -0.029 | -0.044 | 11.203 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 131 | GLY | 0 | -0.007 | -0.003 | 10.772 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 132 | GLU | -1 | -0.751 | -0.840 | 11.493 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 133 | THR | 0 | 0.008 | 0.009 | 14.855 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 134 | ARG | 1 | 0.683 | 0.789 | 17.410 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 135 | PHE | 0 | 0.037 | 0.007 | 20.792 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 136 | TYR | 0 | 0.023 | 0.010 | 23.561 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 137 | GLY | 0 | 0.035 | 0.036 | 20.220 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 138 | CYS | 0 | -0.130 | -0.045 | 19.500 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 139 | PHE | 0 | 0.026 | -0.008 | 19.566 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 140 | LEU | 0 | -0.019 | -0.006 | 21.647 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 141 | LEU | 0 | -0.003 | -0.005 | 19.255 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 142 | THR | 0 | 0.012 | -0.001 | 23.455 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 143 | LYS | 1 | 0.816 | 0.905 | 22.044 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 144 | GLY | 0 | 0.027 | 0.005 | 25.026 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 145 | VAL | 0 | -0.034 | -0.025 | 26.924 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 146 | ILE | 0 | -0.001 | -0.001 | 23.975 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 147 | PRO | 0 | -0.018 | 0.000 | 28.667 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |