![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G5511
Calculation Name: 2IG8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2IG8
Chain ID: A
UniProt ID: Q9HYB0
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 142 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1171070.696238 |
---|---|
FMO2-HF: Nuclear repulsion | 1118405.999204 |
FMO2-HF: Total energy | -52664.697034 |
FMO2-MP2: Total energy | -52818.867372 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033722/ligand_interaction/ligand_F033722.png)
Ligand Interaction
![ligand interaction](./Kdata/F033722/ligand_interaction/ligand_interaction_F033722.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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
0.801 | 2.591 | 0.118 | -0.616 | -1.292 | 0 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | ALA | 0 | 0.006 | 0.015 | 3.796 | 0.741 | 2.493 | 0.119 | -0.613 | -1.258 | 0.000 |
4 | A | 4 | VAL | 0 | 0.035 | 0.010 | 5.782 | -0.243 | -0.205 | -0.001 | -0.003 | -0.034 | 0.000 |
5 | A | 5 | ARG | 1 | 0.924 | 0.968 | 8.480 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ARG | 1 | 0.881 | 0.950 | 11.248 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ILE | 0 | -0.026 | -0.008 | 14.272 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ARG | 1 | 0.956 | 0.970 | 17.357 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ALA | 0 | 0.091 | 0.053 | 20.552 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ALA | 0 | -0.012 | -0.014 | 23.966 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ALA | 0 | -0.012 | -0.011 | 26.577 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LEU | 0 | -0.065 | -0.024 | 25.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PRO | 0 | 0.015 | 0.012 | 25.322 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ASP | -1 | -0.820 | -0.911 | 21.393 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LEU | 0 | -0.013 | -0.010 | 23.842 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | PRO | 0 | -0.040 | -0.037 | 23.126 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ASP | -1 | -0.909 | -0.954 | 23.638 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ALA | 0 | -0.004 | 0.029 | 23.449 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | SER | 0 | -0.054 | -0.029 | 21.448 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | TRP | 0 | 0.010 | -0.007 | 19.815 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | SER | 0 | -0.051 | -0.021 | 16.976 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASN | 0 | 0.031 | 0.015 | 19.148 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ALA | 0 | 0.047 | 0.023 | 18.662 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | -0.050 | -0.024 | 12.999 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LEU | 0 | 0.018 | 0.022 | 12.615 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | VAL | 0 | -0.004 | -0.016 | 8.761 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | -0.002 | -0.009 | 8.852 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLU | -1 | -0.873 | -0.936 | 9.403 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.851 | -0.850 | 12.232 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.041 | -0.018 | 13.896 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | VAL | 0 | 0.008 | -0.001 | 13.906 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | MET | 0 | -0.050 | -0.030 | 16.887 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | SER | 0 | 0.010 | 0.003 | 20.444 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLY | 0 | 0.007 | 0.011 | 22.690 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | MET | 0 | -0.043 | -0.012 | 24.552 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | THR | 0 | 0.088 | 0.028 | 28.522 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ALA | 0 | 0.026 | 0.011 | 32.132 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | HIS | 0 | 0.042 | 0.053 | 33.273 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | -0.011 | -0.029 | 33.059 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | 0.027 | 0.003 | 36.203 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | THR | 0 | 0.026 | -0.006 | 38.009 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ARG | 1 | 0.877 | 0.949 | 38.275 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLN | 0 | 0.020 | 0.012 | 40.677 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ALA | 0 | -0.026 | -0.012 | 42.352 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ALA | 0 | -0.006 | -0.012 | 43.817 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.941 | -0.967 | 43.991 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ARG | 1 | 0.863 | 0.933 | 46.345 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLY | 0 | -0.010 | 0.008 | 48.712 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ALA | 0 | -0.048 | -0.031 | 48.261 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | 0.007 | 0.004 | 44.970 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | -0.002 | -0.001 | 39.641 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASP | -1 | -0.811 | -0.898 | 43.128 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ALA | 0 | 0.042 | 0.000 | 40.118 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | HIS | 0 | -0.066 | -0.022 | 39.256 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ALA | 0 | 0.052 | 0.025 | 39.488 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLN | 0 | -0.035 | -0.033 | 37.420 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ALA | 0 | 0.040 | 0.014 | 35.214 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.025 | 0.021 | 34.414 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | VAL | 0 | -0.066 | -0.020 | 34.128 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | VAL | 0 | -0.036 | -0.012 | 30.348 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LEU | 0 | 0.014 | 0.002 | 30.043 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLY | 0 | 0.026 | 0.019 | 30.097 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LYS | 1 | 0.803 | 0.899 | 28.335 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | VAL | 0 | 0.040 | 0.022 | 24.912 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LYS | 1 | 0.898 | 0.941 | 25.359 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ALA | 0 | -0.004 | 0.001 | 26.317 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.030 | -0.025 | 21.863 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LEU | 0 | 0.023 | 0.000 | 21.393 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.883 | -0.924 | 21.946 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | -0.071 | -0.019 | 21.649 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ALA | 0 | -0.089 | -0.047 | 17.721 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLY | 0 | -0.045 | -0.017 | 18.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLY | 0 | 0.017 | 0.009 | 21.235 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | HIS | 0 | -0.015 | -0.018 | 22.257 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | 0.009 | -0.004 | 24.526 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | 0.078 | 0.048 | 26.182 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ASN | 0 | 0.011 | -0.002 | 20.807 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LEU | 0 | -0.042 | -0.014 | 21.669 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | TYR | 0 | -0.063 | -0.102 | 17.572 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LYS | 1 | 0.894 | 0.951 | 23.306 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | 0.001 | 0.009 | 24.613 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ASN | 0 | 0.005 | -0.004 | 25.226 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | VAL | 0 | -0.017 | -0.012 | 27.947 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | TYR | 0 | 0.027 | 0.013 | 26.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | VAL | 0 | 0.015 | 0.000 | 33.067 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | THR | 0 | 0.038 | 0.022 | 36.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ARG | 1 | 0.927 | 0.965 | 39.488 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ILE | 0 | 0.021 | 0.001 | 38.953 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ALA | 0 | -0.054 | -0.032 | 41.573 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ASP | -1 | -0.836 | -0.925 | 40.909 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LYS | 1 | 0.926 | 0.961 | 39.100 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.896 | -0.951 | 39.563 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ALA | 0 | -0.058 | -0.028 | 41.693 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ILE | 0 | 0.040 | 0.016 | 35.272 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLY | 0 | -0.023 | -0.014 | 37.205 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ARG | 1 | 0.972 | 0.979 | 38.586 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ALA | 0 | 0.042 | 0.033 | 37.142 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ARG | 1 | 0.906 | 0.935 | 32.000 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | GLN | 0 | -0.026 | -0.019 | 35.495 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLU | -1 | -0.873 | -0.938 | 38.099 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | PHE | 0 | -0.038 | -0.021 | 29.584 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | PHE | 0 | -0.057 | -0.043 | 28.937 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ALA | 0 | 0.037 | 0.019 | 34.017 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLY | 0 | -0.047 | -0.020 | 33.944 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLN | 0 | -0.003 | -0.028 | 28.830 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLY | 0 | -0.032 | 0.011 | 32.851 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | THR | 0 | 0.008 | 0.007 | 29.503 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PHE | 0 | -0.009 | 0.011 | 30.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PRO | 0 | 0.018 | 0.009 | 26.573 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ALA | 0 | 0.003 | 0.014 | 26.484 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | SER | 0 | -0.038 | -0.016 | 28.160 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | THR | 0 | -0.026 | -0.010 | 29.192 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LEU | 0 | -0.009 | 0.008 | 30.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | -0.011 | -0.006 | 32.622 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | GLU | -1 | -0.837 | -0.911 | 35.151 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | VAL | 0 | -0.036 | -0.015 | 33.107 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | SER | 0 | 0.013 | -0.005 | 36.514 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | GLY | 0 | 0.003 | -0.007 | 36.902 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LEU | 0 | -0.021 | 0.001 | 33.225 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | VAL | 0 | 0.022 | 0.004 | 30.521 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | PHE | 0 | -0.020 | -0.011 | 32.451 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.018 | 0.008 | 36.974 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLU | -1 | -0.799 | -0.894 | 40.081 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LEU | 0 | -0.073 | -0.023 | 34.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LEU | 0 | -0.036 | -0.024 | 38.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | -0.047 | -0.032 | 33.709 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLU | -1 | -0.898 | -0.946 | 28.614 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ILE | 0 | -0.062 | -0.040 | 27.583 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ASP | -1 | -0.888 | -0.938 | 22.943 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ALA | 0 | -0.015 | -0.009 | 24.075 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | TRP | 0 | 0.020 | 0.016 | 17.327 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ALA | 0 | 0.037 | -0.004 | 19.333 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ARG | 1 | 0.832 | 0.915 | 14.710 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LEU | 0 | -0.009 | -0.010 | 16.163 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ASP | -1 | -0.794 | -0.880 | 14.897 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.067 | -0.013 | 17.368 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ASP | -1 | -0.842 | -0.944 | 20.576 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | LEU | 0 | -0.048 | -0.025 | 24.216 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | ALA | 0 | -0.040 | -0.024 | 26.758 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ASN | 0 | -0.074 | -0.026 | 25.501 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | CYS | 0 | -0.051 | -0.020 | 27.427 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASP | -1 | -0.969 | -0.970 | 27.005 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |