![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 22R6R
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 | OptHSide |
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 | -1403426.304041 |
---|---|
FMO2-HF: Nuclear repulsion | 1344928.567819 |
FMO2-HF: Total energy | -58497.736222 |
FMO2-MP2: Total energy | -58665.223168 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019148/ligand_interaction/ligand_F019148.png)
Ligand Interaction
![ligand interaction](./Kdata/F019148/ligand_interaction/ligand_interaction_F019148.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. |
-5.26 | -0.69 | 2.819 | -2.586 | -4.801 | -0.011 |
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 | -0.017 | -0.012 | 2.524 | -3.988 | 0.413 | 2.821 | -2.577 | -4.645 | -0.011 |
4 | A | 0 | GLY | 0 | 0.023 | 0.005 | 4.404 | -0.332 | -0.277 | -0.001 | -0.007 | -0.046 | 0.000 |
5 | A | 1 | MET | 0 | -0.034 | 0.003 | 7.008 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 2 | LEU | 0 | 0.025 | 0.012 | 8.526 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 3 | LYS | 1 | 0.951 | 0.960 | 12.253 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 4 | ASN | 0 | -0.032 | -0.019 | 14.738 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 5 | ILE | 0 | 0.047 | 0.036 | 11.853 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 6 | ASP | -1 | -0.745 | -0.839 | 8.867 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 7 | PRO | 0 | 0.007 | -0.007 | 5.668 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 8 | ALA | 0 | -0.036 | -0.012 | 5.328 | -0.720 | -0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 9 | LEU | 0 | -0.034 | -0.007 | 6.372 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 10 | ASN | 0 | 0.007 | -0.004 | 6.474 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 11 | ALA | 0 | 0.058 | 0.009 | 8.178 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 12 | ASP | -1 | -0.786 | -0.875 | 10.972 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 13 | VAL | 0 | -0.003 | 0.002 | 11.231 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 14 | LEU | 0 | -0.011 | -0.003 | 11.477 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 15 | HIS | 0 | -0.026 | -0.006 | 14.179 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 16 | ALA | 0 | 0.052 | 0.018 | 16.251 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 17 | LEU | 0 | 0.022 | 0.008 | 14.740 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 18 | ARG | 1 | 0.879 | 0.938 | 18.302 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 19 | ALA | 0 | -0.038 | -0.019 | 20.237 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 20 | MET | 0 | -0.049 | 0.011 | 21.370 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 21 | GLY | 0 | 0.016 | 0.012 | 23.777 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 22 | HIS | 0 | -0.110 | -0.068 | 26.835 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 23 | GLY | 0 | 0.029 | 0.007 | 28.181 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 24 | ASP | -1 | -0.860 | -0.911 | 25.237 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 25 | THR | 0 | -0.016 | -0.025 | 24.789 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 26 | LEU | 0 | -0.015 | -0.009 | 18.190 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 27 | VAL | 0 | 0.023 | 0.012 | 20.336 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 28 | ILE | 0 | -0.011 | 0.013 | 15.353 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 29 | SER | 0 | 0.010 | -0.036 | 16.951 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 30 | ASP | -1 | -0.766 | -0.883 | 16.194 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 31 | THR | 0 | -0.033 | -0.045 | 14.196 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 32 | ASN | 0 | -0.093 | -0.043 | 16.966 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 33 | PHE | 0 | 0.016 | 0.001 | 20.267 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 34 | PRO | 0 | 0.003 | 0.016 | 20.469 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 35 | SER | 0 | 0.080 | 0.020 | 17.902 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 36 | ASP | -1 | -0.901 | -0.954 | 17.801 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 37 | SER | 0 | -0.112 | -0.061 | 20.299 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 38 | VAL | 0 | 0.036 | 0.016 | 22.926 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 39 | ALA | 0 | 0.040 | 0.016 | 19.725 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 40 | ARG | 1 | 0.901 | 0.968 | 21.731 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 41 | GLN | 0 | -0.038 | -0.026 | 24.137 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 42 | THR | 0 | -0.034 | 0.005 | 22.347 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 43 | THR | 0 | 0.000 | -0.005 | 24.050 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 44 | VAL | 0 | -0.061 | -0.023 | 17.993 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 45 | GLY | 0 | 0.021 | 0.027 | 21.460 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 46 | LYS | 1 | 0.785 | 0.877 | 14.766 | 0.591 | 0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 47 | VAL | 0 | -0.007 | 0.001 | 14.380 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 48 | LEU | 0 | -0.022 | 0.000 | 13.392 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 49 | HIS | 1 | 0.918 | 0.951 | 9.297 | 1.157 | 1.157 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 50 | ILE | 0 | 0.016 | 0.027 | 7.768 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 51 | ASP | -1 | -0.843 | -0.940 | 5.897 | -1.600 | -1.600 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 52 | ASN | 0 | -0.066 | -0.047 | 4.720 | 0.082 | 0.196 | -0.001 | -0.002 | -0.110 | 0.000 |
57 | A | 53 | VAL | 0 | -0.047 | 0.003 | 7.059 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 54 | SER | 0 | 0.081 | 0.035 | 9.650 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 55 | ALA | 0 | 0.076 | 0.021 | 12.977 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 56 | ALA | 0 | 0.035 | 0.025 | 15.443 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 57 | ARG | 1 | 0.814 | 0.874 | 8.053 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 58 | ALA | 0 | 0.037 | 0.008 | 11.489 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 59 | MET | 0 | 0.017 | 0.019 | 12.423 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 60 | LYS | 1 | 0.888 | 0.959 | 13.411 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 61 | ALA | 0 | -0.014 | -0.007 | 10.440 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 62 | ILE | 0 | 0.005 | 0.003 | 12.420 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 63 | LEU | 0 | 0.012 | 0.000 | 14.978 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 64 | SER | 0 | -0.107 | -0.044 | 14.149 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 65 | VAL | 0 | -0.056 | -0.039 | 15.204 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 66 | LEU | 0 | -0.049 | -0.014 | 17.809 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 67 | PRO | 0 | 0.000 | 0.018 | 19.971 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 68 | LEU | 0 | 0.075 | 0.034 | 22.501 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 69 | ASP | -1 | -0.772 | -0.891 | 25.122 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 70 | THR | 0 | -0.023 | -0.040 | 27.230 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 71 | PRO | 0 | -0.070 | -0.031 | 29.708 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 72 | LEU | 0 | -0.066 | -0.027 | 32.395 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 73 | GLN | 0 | -0.063 | -0.031 | 31.058 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 74 | PRO | 0 | 0.033 | 0.015 | 30.853 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 75 | SER | 0 | -0.002 | -0.003 | 26.648 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 76 | VAL | 0 | 0.009 | -0.004 | 22.841 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 77 | GLY | 0 | -0.011 | 0.014 | 25.668 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 78 | ARG | 1 | 0.895 | 0.941 | 25.108 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 79 | MET | 0 | -0.038 | -0.029 | 24.855 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 80 | GLU | -1 | -0.903 | -0.943 | 27.935 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 81 | VAL | 0 | 0.007 | 0.002 | 29.613 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 82 | MET | 0 | -0.067 | -0.051 | 30.954 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 83 | GLY | 0 | -0.005 | 0.002 | 34.586 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 84 | ALA | 0 | -0.002 | -0.003 | 34.960 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 85 | PRO | 0 | 0.047 | 0.029 | 34.492 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 86 | ASP | -1 | -0.896 | -0.942 | 33.954 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 87 | GLN | 0 | -0.117 | -0.049 | 31.219 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 88 | LEU | 0 | -0.017 | -0.012 | 28.086 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 89 | GLU | -1 | -0.851 | -0.920 | 25.675 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 90 | PRO | 0 | 0.011 | -0.011 | 23.720 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 91 | VAL | 0 | 0.017 | 0.012 | 19.146 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 92 | GLN | 0 | -0.005 | -0.017 | 21.049 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 93 | VAL | 0 | -0.001 | 0.001 | 23.617 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 94 | GLU | -1 | -0.829 | -0.875 | 18.682 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 95 | VAL | 0 | -0.016 | -0.012 | 18.315 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 96 | GLN | 0 | 0.005 | -0.006 | 20.370 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 97 | GLN | 0 | -0.027 | -0.011 | 21.285 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 98 | GLU | -1 | -0.852 | -0.944 | 16.730 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 99 | ILE | 0 | -0.011 | -0.002 | 19.915 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 100 | ASP | -1 | -0.801 | -0.900 | 22.427 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 101 | ALA | 0 | -0.054 | -0.028 | 20.858 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 102 | ALA | 0 | -0.049 | -0.018 | 20.212 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 103 | GLU | -1 | -0.820 | -0.885 | 22.025 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 104 | GLY | 0 | -0.004 | 0.018 | 25.447 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 105 | LYS | 1 | 0.758 | 0.858 | 27.241 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 106 | SER | 0 | -0.033 | -0.001 | 28.266 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 107 | ALA | 0 | 0.005 | -0.007 | 27.250 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 108 | PRO | 0 | -0.018 | -0.003 | 27.855 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 109 | MET | 0 | -0.016 | 0.004 | 23.885 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 110 | TYR | 0 | -0.011 | -0.001 | 28.182 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 111 | GLY | 0 | 0.009 | 0.009 | 29.543 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 112 | ILE | 0 | -0.045 | -0.026 | 28.157 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 113 | GLU | -1 | -0.852 | -0.918 | 30.907 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 114 | ARG | 1 | 0.952 | 0.961 | 27.501 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 115 | PHE | 0 | 0.011 | -0.001 | 30.414 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 116 | ALA | 0 | 0.081 | 0.033 | 32.162 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 117 | PHE | 0 | -0.010 | -0.003 | 23.480 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 118 | TYR | 0 | 0.009 | -0.005 | 26.079 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 119 | GLU | -1 | -0.809 | -0.886 | 28.393 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 120 | LYS | 1 | 0.957 | 0.984 | 28.864 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 121 | ALA | 0 | -0.018 | -0.011 | 24.365 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 122 | LYS | 1 | 0.750 | 0.859 | 25.343 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 123 | GLN | 0 | -0.051 | -0.018 | 27.477 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 124 | ALA | 0 | -0.006 | 0.028 | 23.758 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 125 | TYR | 0 | 0.043 | 0.005 | 20.692 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 126 | CYS | 0 | -0.049 | -0.031 | 18.612 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 127 | VAL | 0 | 0.053 | 0.025 | 17.891 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 128 | ILE | 0 | -0.033 | -0.018 | 13.141 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 129 | THR | 0 | -0.003 | 0.016 | 12.690 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 130 | THR | 0 | -0.025 | -0.039 | 11.348 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 131 | GLY | 0 | -0.007 | 0.001 | 11.268 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 132 | GLU | -1 | -0.769 | -0.847 | 12.012 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 133 | THR | 0 | 0.037 | 0.012 | 15.200 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 134 | ARG | 1 | 0.694 | 0.794 | 17.619 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 135 | PHE | 0 | 0.001 | -0.003 | 20.961 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 136 | TYR | 0 | 0.023 | 0.006 | 23.873 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 137 | GLY | 0 | 0.035 | 0.019 | 20.215 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 138 | CYS | 0 | -0.112 | -0.023 | 19.416 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 139 | PHE | 0 | 0.016 | -0.015 | 19.468 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 140 | LEU | 0 | -0.022 | -0.004 | 21.634 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 141 | LEU | 0 | 0.003 | 0.006 | 19.115 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 142 | THR | 0 | 0.020 | 0.008 | 23.275 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 143 | LYS | 1 | 0.810 | 0.903 | 22.263 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 144 | GLY | 0 | 0.036 | 0.017 | 25.024 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 145 | VAL | 0 | -0.014 | -0.026 | 27.279 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 146 | ILE | 0 | -0.009 | -0.003 | 23.941 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 147 | PRO | 0 | -0.014 | 0.003 | 28.500 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |