![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R9Z68
Calculation Name: 5EQZ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5EQZ
Chain ID: A
UniProt ID: Q9S0B8
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 138 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1123194.303241 |
---|---|
FMO2-HF: Nuclear repulsion | 1069490.659227 |
FMO2-HF: Total energy | -53703.644014 |
FMO2-MP2: Total energy | -53862.548754 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030430/ligand_interaction/ligand_F030430.png)
Ligand Interaction
![ligand interaction](./Kdata/F030430/ligand_interaction/ligand_interaction_F030430.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:20:HIS)
Summations of interaction energy for
fragment #1(A:20:HIS)
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. |
-11.658 | -8.44 | 9.93 | -4.731 | -8.417 | -0.022 |
Interaction energy analysis for fragmet #1(A:20:HIS)
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 | 22 | HIS | 0 | 0.033 | 0.015 | 2.020 | -8.665 | -7.471 | 9.685 | -4.083 | -6.796 | -0.028 |
4 | A | 23 | TYR | 0 | 0.025 | 0.007 | 4.908 | 0.290 | 0.645 | -0.001 | -0.024 | -0.330 | 0.000 |
5 | A | 24 | VAL | 0 | -0.001 | -0.002 | 7.505 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 25 | GLU | -1 | -0.831 | -0.928 | 9.216 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 26 | GLU | -1 | -0.801 | -0.902 | 10.699 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 27 | LYS | 1 | 0.833 | 0.914 | 3.944 | 0.427 | 0.537 | -0.001 | -0.011 | -0.099 | 0.000 |
9 | A | 28 | LYS | 1 | 0.889 | 0.956 | 10.804 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 29 | GLU | -1 | -0.927 | -0.956 | 13.754 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 30 | ILE | 0 | -0.036 | -0.023 | 11.889 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 31 | ASP | -1 | -0.861 | -0.930 | 13.108 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 32 | SER | 0 | -0.026 | -0.009 | 15.715 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 33 | LEU | 0 | 0.038 | 0.022 | 18.682 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 34 | MET | 0 | -0.032 | -0.013 | 17.398 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 35 | GLU | -1 | -0.933 | -0.973 | 19.052 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 36 | ASP | -1 | -0.950 | -0.963 | 21.520 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 37 | VAL | 0 | -0.065 | -0.043 | 22.489 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 38 | LEU | 0 | -0.018 | -0.020 | 20.590 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 39 | ALA | 0 | -0.026 | 0.000 | 24.663 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 40 | LEU | 0 | -0.096 | -0.028 | 26.995 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 41 | VAL | 0 | 0.015 | -0.006 | 29.609 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 42 | ASN | 0 | 0.056 | 0.005 | 32.829 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 43 | ASP | -1 | -0.912 | -0.943 | 35.871 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 44 | SER | 0 | -0.036 | -0.003 | 33.037 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 45 | SER | 0 | 0.021 | 0.000 | 35.077 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 46 | GLY | 0 | 0.105 | 0.034 | 34.558 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 47 | GLY | 0 | -0.009 | -0.011 | 34.157 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 48 | LYS | 1 | 0.983 | 0.995 | 30.590 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 49 | PHE | 0 | 0.034 | 0.020 | 29.826 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 50 | LYS | 1 | 0.859 | 0.913 | 29.354 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 51 | ASP | -1 | -0.851 | -0.924 | 28.812 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 52 | TYR | 0 | 0.038 | 0.008 | 25.276 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 53 | LYS | 1 | 0.935 | 0.985 | 24.812 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 54 | ASP | -1 | -0.861 | -0.927 | 25.577 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 55 | LYS | 1 | 0.928 | 0.967 | 22.911 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 56 | ILE | 0 | -0.020 | -0.004 | 20.521 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 57 | ASN | 0 | -0.061 | -0.039 | 20.938 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 58 | GLU | -1 | -0.941 | -0.962 | 21.893 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 59 | LEU | 0 | 0.030 | 0.012 | 16.283 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 60 | LYS | 1 | 0.857 | 0.918 | 17.667 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 61 | GLU | -1 | -0.898 | -0.953 | 18.330 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 62 | ASN | 0 | -0.003 | -0.016 | 18.415 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 63 | LEU | 0 | -0.038 | -0.021 | 13.018 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 64 | LYS | 1 | 0.859 | 0.953 | 13.837 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 65 | ASP | -1 | -0.912 | -0.951 | 14.527 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 66 | ILE | 0 | -0.045 | -0.007 | 8.522 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 67 | GLY | 0 | -0.008 | -0.015 | 9.219 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 68 | ASN | 0 | -0.001 | -0.010 | 3.060 | -4.320 | -3.040 | 0.247 | -0.560 | -0.966 | 0.006 |
50 | A | 69 | ALA | 0 | 0.035 | 0.010 | 6.008 | -1.229 | -1.229 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 70 | GLU | -1 | -0.862 | -0.937 | 4.173 | 3.901 | 4.180 | 0.000 | -0.053 | -0.226 | 0.000 |
52 | A | 71 | LEU | 0 | -0.009 | -0.004 | 7.006 | -0.591 | -0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 72 | LYS | 1 | 0.922 | 0.969 | 8.839 | -2.307 | -2.307 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 73 | GLU | -1 | -0.931 | -0.952 | 10.558 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 74 | LYS | 1 | 0.855 | 0.928 | 9.006 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 75 | LEU | 0 | 0.060 | 0.030 | 12.641 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 76 | LEU | 0 | -0.051 | -0.007 | 14.848 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 77 | ASN | 0 | 0.014 | -0.002 | 14.456 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 78 | LEU | 0 | 0.030 | 0.014 | 16.820 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 79 | GLN | 0 | 0.004 | -0.011 | 17.908 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 80 | ASN | 0 | 0.002 | -0.002 | 19.914 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 81 | SER | 0 | 0.053 | 0.029 | 20.845 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 82 | PHE | 0 | -0.007 | -0.005 | 22.931 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 83 | GLN | 0 | -0.012 | -0.016 | 24.860 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 84 | ASP | -1 | -0.875 | -0.921 | 25.599 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 85 | LYS | 1 | 0.833 | 0.931 | 26.606 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 86 | LEU | 0 | -0.037 | -0.018 | 28.904 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 87 | ALA | 0 | 0.012 | 0.004 | 30.592 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 88 | ALA | 0 | -0.017 | -0.004 | 31.879 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 89 | LYS | 1 | 0.868 | 0.939 | 33.243 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 90 | LEU | 0 | -0.014 | -0.021 | 34.326 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 91 | ALA | 0 | -0.022 | -0.004 | 36.502 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 92 | ALA | 0 | 0.006 | 0.002 | 37.763 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 93 | LEU | 0 | -0.021 | -0.008 | 38.267 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 94 | LYS | 1 | 0.959 | 0.978 | 38.978 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 95 | ALA | 0 | -0.008 | 0.011 | 42.351 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 96 | ALA | 0 | 0.034 | 0.019 | 43.652 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 97 | LYS | 1 | 0.834 | 0.901 | 45.336 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 98 | ASN | 0 | 0.014 | 0.013 | 46.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 99 | THR | 0 | -0.019 | -0.014 | 47.609 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 100 | ILE | 0 | -0.041 | -0.026 | 48.512 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 101 | GLU | -1 | -0.905 | -0.965 | 51.306 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 102 | ASN | 0 | 0.000 | 0.001 | 52.692 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 103 | ILE | 0 | -0.068 | -0.019 | 53.008 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 104 | THR | 0 | 0.033 | 0.012 | 56.358 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 105 | ASP | -1 | -0.871 | -0.918 | 60.088 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 106 | LYS | 1 | 0.828 | 0.912 | 56.107 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 107 | ASP | -1 | -0.845 | -0.920 | 59.936 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 108 | GLN | 0 | -0.017 | -0.003 | 61.637 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 109 | ASP | -1 | -0.883 | -0.945 | 60.532 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 110 | ILE | 0 | -0.056 | -0.043 | 57.533 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 111 | SER | 0 | 0.005 | -0.004 | 56.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 112 | LYS | 1 | 0.910 | 0.970 | 55.877 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 113 | ARG | 1 | 0.932 | 0.958 | 54.485 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 114 | LYS | 1 | 0.919 | 0.982 | 49.422 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 115 | ILE | 0 | 0.075 | 0.025 | 51.028 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 116 | TRP | 0 | -0.048 | -0.022 | 49.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 117 | SER | 0 | -0.078 | -0.043 | 48.425 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 118 | GLU | -1 | -0.854 | -0.943 | 46.618 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 119 | ALA | 0 | 0.026 | 0.017 | 45.353 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 120 | LYS | 1 | 0.941 | 0.980 | 44.424 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 121 | LEU | 0 | -0.022 | -0.009 | 42.221 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 122 | VAL | 0 | -0.021 | 0.000 | 40.074 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 123 | GLY | 0 | 0.000 | -0.005 | 40.111 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 124 | VAL | 0 | -0.076 | -0.021 | 41.089 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 125 | THR | 0 | 0.000 | -0.001 | 44.410 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 126 | VAL | 0 | 0.002 | 0.006 | 47.206 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 127 | PRO | 0 | -0.019 | -0.013 | 50.735 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 128 | LEU | 0 | 0.059 | 0.014 | 53.867 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 129 | LEU | 0 | -0.021 | -0.020 | 55.753 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 130 | GLY | 0 | 0.049 | 0.008 | 59.185 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 131 | SER | 0 | 0.003 | 0.020 | 61.144 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 132 | ASN | 0 | 0.045 | -0.011 | 64.277 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 133 | THR | 0 | -0.041 | -0.012 | 65.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 134 | SER | 0 | 0.001 | 0.002 | 65.475 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 135 | GLY | 0 | 0.127 | 0.066 | 63.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 136 | ASN | 0 | -0.036 | -0.028 | 61.161 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 137 | GLY | 0 | 0.005 | -0.006 | 58.963 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 138 | ASP | -1 | -0.839 | -0.928 | 57.859 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 139 | LYS | 1 | 0.921 | 0.974 | 57.970 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 140 | MET | 0 | -0.085 | -0.027 | 54.427 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 141 | SER | 0 | -0.006 | 0.006 | 53.695 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 142 | LYS | 1 | 0.870 | 0.929 | 52.877 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 143 | ASN | 0 | -0.008 | -0.016 | 51.658 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 144 | ALA | 0 | 0.029 | 0.007 | 49.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 145 | VAL | 0 | 0.037 | 0.017 | 48.201 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 146 | GLU | -1 | -0.840 | -0.896 | 48.265 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 147 | GLN | 0 | -0.074 | -0.046 | 46.025 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 148 | ILE | 0 | 0.005 | 0.000 | 43.425 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 149 | ASP | -1 | -0.802 | -0.881 | 43.300 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 150 | LYS | 1 | 0.902 | 0.969 | 41.595 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 151 | VAL | 0 | -0.029 | -0.028 | 38.764 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 152 | ILE | 0 | 0.035 | 0.015 | 39.049 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 153 | LYS | 1 | 0.966 | 0.984 | 39.180 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 154 | PHE | 0 | -0.097 | -0.057 | 35.446 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 155 | LEU | 0 | -0.036 | -0.015 | 33.716 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 156 | GLU | -1 | -0.929 | -0.966 | 34.481 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 157 | GLU | -1 | -1.057 | -1.008 | 34.296 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |