![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: NNN4Q
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 | 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 | 142 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1174418.040005 |
---|---|
FMO2-HF: Nuclear repulsion | 1121752.434651 |
FMO2-HF: Total energy | -52665.605353 |
FMO2-MP2: Total energy | -52819.778175 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033720/ligand_interaction/ligand_F033720.png)
Ligand Interaction
![ligand interaction](./Kdata/F033720/ligand_interaction/ligand_interaction_F033720.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. |
-1.133 | 1.687 | 0.272 | -1.337 | -1.755 | -0.001 |
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 | 0.015 | 0.019 | 3.847 | -0.144 | 2.676 | 0.272 | -1.337 | -1.755 | -0.001 |
4 | A | 4 | VAL | 0 | 0.029 | 0.010 | 5.330 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ARG | 1 | 0.904 | 0.962 | 7.687 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ARG | 1 | 0.864 | 0.930 | 10.825 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ILE | 0 | -0.042 | -0.011 | 13.593 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ARG | 1 | 0.868 | 0.910 | 16.745 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ALA | 0 | 0.069 | 0.041 | 20.031 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ALA | 0 | 0.009 | -0.003 | 23.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ALA | 0 | -0.019 | -0.006 | 26.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LEU | 0 | -0.060 | -0.026 | 24.855 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PRO | 0 | 0.015 | 0.017 | 23.998 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ASP | -1 | -0.738 | -0.854 | 19.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LEU | 0 | -0.011 | 0.001 | 22.860 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | PRO | 0 | -0.028 | -0.021 | 22.491 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ASP | -1 | -0.911 | -0.958 | 22.794 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ALA | 0 | -0.013 | 0.009 | 22.213 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | SER | 0 | -0.002 | 0.002 | 20.802 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | TRP | 0 | -0.023 | -0.016 | 18.785 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | SER | 0 | -0.054 | -0.046 | 16.045 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASN | 0 | -0.015 | 0.006 | 18.062 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ALA | 0 | 0.062 | 0.031 | 17.792 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | -0.040 | -0.022 | 12.173 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LEU | 0 | 0.020 | 0.028 | 12.376 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | VAL | 0 | -0.017 | -0.024 | 8.507 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | 0.012 | 0.009 | 8.751 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLU | -1 | -0.880 | -0.951 | 9.739 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.821 | -0.870 | 12.483 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.027 | -0.018 | 13.910 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | VAL | 0 | 0.038 | 0.022 | 14.303 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | MET | 0 | -0.052 | -0.032 | 16.783 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | SER | 0 | 0.001 | -0.009 | 19.586 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLY | 0 | 0.004 | 0.008 | 21.557 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | MET | 0 | -0.041 | -0.011 | 23.380 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | THR | 0 | 0.060 | 0.019 | 27.467 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ALA | 0 | 0.037 | 0.014 | 30.999 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | HIS | 0 | 0.042 | 0.053 | 31.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | -0.010 | -0.021 | 32.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | 0.015 | -0.002 | 35.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | THR | 0 | 0.023 | 0.004 | 36.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ARG | 1 | 0.819 | 0.908 | 36.258 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLN | 0 | 0.051 | 0.030 | 39.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ALA | 0 | -0.010 | 0.000 | 41.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ALA | 0 | -0.012 | -0.011 | 42.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.934 | -0.980 | 42.304 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ARG | 1 | 0.832 | 0.913 | 43.897 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLY | 0 | -0.007 | 0.009 | 47.830 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ALA | 0 | -0.025 | -0.019 | 46.986 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | -0.006 | -0.006 | 43.556 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | -0.012 | 0.000 | 38.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASP | -1 | -0.749 | -0.871 | 41.743 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ALA | 0 | 0.024 | 0.009 | 39.600 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | HIS | 0 | -0.125 | -0.070 | 38.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ALA | 0 | 0.041 | 0.013 | 38.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLN | 0 | -0.042 | -0.042 | 36.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ALA | 0 | 0.034 | 0.015 | 34.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.012 | 0.012 | 34.031 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | VAL | 0 | -0.045 | -0.014 | 33.187 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | VAL | 0 | -0.037 | -0.013 | 29.726 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LEU | 0 | 0.017 | 0.007 | 29.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLY | 0 | 0.033 | 0.020 | 29.443 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LYS | 1 | 0.794 | 0.890 | 27.154 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | VAL | 0 | 0.031 | 0.012 | 24.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LYS | 1 | 0.851 | 0.902 | 24.782 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ALA | 0 | -0.007 | -0.001 | 25.753 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.029 | -0.028 | 20.970 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LEU | 0 | 0.022 | 0.005 | 20.865 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.822 | -0.876 | 21.560 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | -0.061 | -0.022 | 20.894 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ALA | 0 | -0.042 | -0.027 | 17.358 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLY | 0 | -0.048 | -0.022 | 17.858 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLY | 0 | 0.010 | 0.012 | 20.569 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | HIS | 0 | -0.026 | -0.024 | 21.947 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | 0.022 | 0.002 | 24.834 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | 0.070 | 0.036 | 26.775 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ASN | 0 | -0.018 | 0.002 | 21.161 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LEU | 0 | -0.042 | -0.014 | 21.827 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | TYR | 0 | -0.015 | -0.035 | 17.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LYS | 1 | 0.810 | 0.911 | 22.621 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | 0.004 | 0.000 | 24.662 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ASN | 0 | 0.025 | 0.030 | 26.120 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | VAL | 0 | -0.024 | -0.017 | 28.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | TYR | 0 | 0.042 | 0.021 | 26.797 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | VAL | 0 | 0.018 | 0.004 | 33.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | THR | 0 | 0.008 | 0.003 | 36.847 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ARG | 1 | 0.852 | 0.910 | 39.358 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ILE | 0 | 0.015 | -0.003 | 39.459 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ALA | 0 | -0.027 | -0.021 | 41.732 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ASP | -1 | -0.766 | -0.873 | 40.665 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LYS | 1 | 0.836 | 0.909 | 39.023 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.792 | -0.889 | 39.379 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ALA | 0 | -0.062 | -0.019 | 41.546 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ILE | 0 | 0.073 | 0.017 | 34.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLY | 0 | -0.045 | -0.008 | 36.941 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ARG | 1 | 0.935 | 0.972 | 38.488 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ALA | 0 | 0.069 | 0.039 | 36.955 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ARG | 1 | 0.903 | 0.945 | 32.730 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | GLN | 0 | -0.028 | -0.019 | 35.517 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLU | -1 | -0.835 | -0.911 | 38.091 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | PHE | 0 | -0.033 | -0.022 | 29.209 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | PHE | 0 | -0.019 | -0.019 | 29.043 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ALA | 0 | 0.006 | 0.013 | 34.165 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLY | 0 | -0.038 | -0.012 | 35.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLN | 0 | -0.051 | -0.037 | 28.661 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLY | 0 | 0.005 | 0.011 | 33.301 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | THR | 0 | -0.001 | -0.011 | 29.430 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PHE | 0 | 0.000 | 0.003 | 30.335 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PRO | 0 | 0.011 | 0.009 | 26.444 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ALA | 0 | 0.018 | 0.026 | 26.161 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | SER | 0 | -0.046 | -0.055 | 27.978 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | THR | 0 | -0.043 | -0.024 | 29.351 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LEU | 0 | -0.020 | 0.002 | 31.094 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | -0.006 | -0.001 | 32.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | GLU | -1 | -0.843 | -0.911 | 35.600 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | VAL | 0 | -0.010 | -0.008 | 33.372 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | SER | 0 | -0.023 | -0.025 | 36.824 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | GLY | 0 | -0.004 | 0.000 | 36.910 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LEU | 0 | -0.017 | 0.001 | 32.309 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | VAL | 0 | 0.011 | 0.000 | 29.169 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | PHE | 0 | 0.024 | -0.001 | 31.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.019 | 0.013 | 35.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLU | -1 | -0.791 | -0.870 | 38.794 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LEU | 0 | -0.067 | -0.017 | 33.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LEU | 0 | -0.009 | -0.011 | 37.299 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | -0.041 | -0.025 | 33.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLU | -1 | -0.897 | -0.950 | 28.343 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ILE | 0 | -0.045 | -0.026 | 27.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ASP | -1 | -0.834 | -0.902 | 23.220 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ALA | 0 | -0.019 | -0.010 | 23.832 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | TRP | 0 | -0.015 | -0.013 | 17.554 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ALA | 0 | 0.043 | 0.001 | 19.519 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ARG | 1 | 0.759 | 0.852 | 13.264 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LEU | 0 | 0.000 | -0.010 | 15.659 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ASP | -1 | -0.834 | -0.884 | 15.461 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.013 | 0.006 | 17.730 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ASP | -1 | -0.799 | -0.909 | 20.894 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | LEU | 0 | -0.024 | -0.008 | 24.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | ALA | 0 | -0.061 | -0.038 | 27.091 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ASN | 0 | -0.103 | -0.064 | 27.013 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | CYS | 0 | -0.038 | 0.006 | 27.508 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASP | -1 | -0.968 | -0.966 | 27.196 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |