![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K9YJ3
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 | 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 | 138 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1128204.236699 |
---|---|
FMO2-HF: Nuclear repulsion | 1074499.510982 |
FMO2-HF: Total energy | -53704.725718 |
FMO2-MP2: Total energy | -53863.614614 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030428/ligand_interaction/ligand_F030428.png)
Ligand Interaction
![ligand interaction](./Kdata/F030428/ligand_interaction/ligand_interaction_F030428.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. |
-24.037 | -15.521 | 13.125 | -8.299 | -13.343 | -0.018 |
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 | 0.028 | 0.008 | 2.128 | -7.804 | -3.183 | 9.111 | -5.189 | -8.543 | -0.027 |
4 | A | 23 | TYR | 0 | -0.009 | 0.002 | 4.275 | -0.062 | 0.502 | 0.004 | -0.009 | -0.559 | 0.000 |
5 | A | 24 | VAL | 0 | 0.029 | 0.012 | 7.095 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 25 | GLU | -1 | -0.781 | -0.877 | 8.713 | -1.085 | -1.085 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 26 | GLU | -1 | -0.753 | -0.886 | 10.141 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 27 | LYS | 1 | 0.752 | 0.867 | 3.782 | 0.987 | 1.146 | 0.000 | -0.026 | -0.134 | 0.000 |
9 | A | 28 | LYS | 1 | 0.807 | 0.893 | 10.398 | 1.219 | 1.219 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 29 | GLU | -1 | -0.932 | -0.960 | 13.447 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 30 | ILE | 0 | -0.030 | -0.016 | 11.399 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 31 | ASP | -1 | -0.784 | -0.874 | 12.426 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 32 | SER | 0 | -0.031 | -0.017 | 15.415 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 33 | LEU | 0 | -0.028 | -0.001 | 18.131 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 34 | MET | 0 | -0.013 | -0.003 | 16.896 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 35 | GLU | -1 | -0.900 | -0.956 | 18.993 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 36 | ASP | -1 | -0.809 | -0.885 | 21.248 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 37 | VAL | 0 | -0.017 | -0.012 | 21.876 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 38 | LEU | 0 | 0.019 | -0.002 | 20.426 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 39 | ALA | 0 | -0.026 | 0.001 | 24.295 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 40 | LEU | 0 | -0.069 | -0.008 | 26.462 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 41 | VAL | 0 | 0.024 | 0.011 | 29.062 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 42 | ASN | 0 | 0.046 | 0.005 | 32.420 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 43 | ASP | -1 | -0.862 | -0.920 | 35.489 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 44 | SER | 0 | -0.013 | 0.005 | 32.620 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 45 | SER | 0 | 0.028 | 0.010 | 34.741 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 46 | GLY | 0 | 0.074 | 0.020 | 34.151 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 47 | GLY | 0 | -0.013 | -0.009 | 33.573 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 48 | LYS | 1 | 0.871 | 0.944 | 28.229 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 49 | PHE | 0 | 0.046 | 0.022 | 29.049 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 50 | LYS | 1 | 0.795 | 0.879 | 28.879 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 51 | ASP | -1 | -0.797 | -0.884 | 27.695 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 52 | TYR | 0 | -0.005 | -0.030 | 24.530 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 53 | LYS | 1 | 0.891 | 0.962 | 24.306 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 54 | ASP | -1 | -0.828 | -0.898 | 25.256 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 55 | LYS | 1 | 0.895 | 0.928 | 22.425 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 56 | ILE | 0 | 0.001 | 0.007 | 19.908 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 57 | ASN | 0 | -0.090 | -0.057 | 20.103 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 58 | GLU | -1 | -0.928 | -0.953 | 21.519 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 59 | LEU | 0 | 0.028 | 0.013 | 16.016 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 60 | LYS | 1 | 0.870 | 0.930 | 16.833 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 61 | GLU | -1 | -0.844 | -0.910 | 17.687 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 62 | ASN | 0 | -0.064 | -0.052 | 17.734 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 63 | LEU | 0 | 0.005 | 0.006 | 12.459 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 64 | LYS | 1 | 0.784 | 0.898 | 12.932 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 65 | ASP | -1 | -0.910 | -0.955 | 13.833 | 0.835 | 0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 66 | ILE | 0 | -0.033 | 0.005 | 7.744 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 67 | GLY | 0 | 0.031 | 0.007 | 7.656 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 68 | ASN | 0 | -0.052 | -0.036 | 2.271 | -9.093 | -8.418 | 3.845 | -1.749 | -2.770 | 0.024 |
50 | A | 69 | ALA | 0 | 0.041 | 0.028 | 5.243 | -2.028 | -1.985 | -0.001 | -0.005 | -0.037 | 0.000 |
51 | A | 70 | GLU | -1 | -0.740 | -0.880 | 2.927 | -3.569 | -1.115 | 0.166 | -1.321 | -1.300 | -0.015 |
52 | A | 71 | LEU | 0 | 0.013 | 0.008 | 6.494 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 72 | LYS | 1 | 0.860 | 0.924 | 8.393 | -2.848 | -2.848 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 73 | GLU | -1 | -0.908 | -0.941 | 10.171 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 74 | LYS | 1 | 0.787 | 0.870 | 8.794 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 75 | LEU | 0 | 0.065 | 0.031 | 12.326 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 76 | LEU | 0 | -0.062 | -0.002 | 14.316 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 77 | ASN | 0 | 0.008 | -0.015 | 14.196 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 78 | LEU | 0 | 0.039 | 0.033 | 16.402 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 79 | GLN | 0 | -0.044 | -0.039 | 17.481 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 80 | ASN | 0 | -0.024 | -0.014 | 19.114 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 81 | SER | 0 | 0.058 | 0.014 | 20.007 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 82 | PHE | 0 | -0.014 | -0.008 | 22.458 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 83 | GLN | 0 | -0.004 | -0.010 | 24.391 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 84 | ASP | -1 | -0.887 | -0.931 | 24.692 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 85 | LYS | 1 | 0.761 | 0.878 | 26.302 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 86 | LEU | 0 | -0.034 | -0.010 | 28.450 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 87 | ALA | 0 | 0.018 | 0.007 | 30.194 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 88 | ALA | 0 | -0.008 | 0.002 | 31.466 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 89 | LYS | 1 | 0.805 | 0.888 | 32.773 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 90 | LEU | 0 | -0.026 | -0.018 | 33.678 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 91 | ALA | 0 | -0.013 | -0.002 | 36.001 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 92 | ALA | 0 | -0.002 | 0.001 | 37.295 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 93 | LEU | 0 | -0.028 | -0.014 | 37.551 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 94 | LYS | 1 | 0.830 | 0.896 | 38.627 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 95 | ALA | 0 | -0.012 | 0.007 | 41.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 96 | ALA | 0 | 0.030 | 0.017 | 43.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 97 | LYS | 1 | 0.789 | 0.891 | 44.871 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 98 | ASN | 0 | 0.032 | 0.022 | 46.448 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 99 | THR | 0 | -0.045 | -0.031 | 47.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 100 | ILE | 0 | -0.048 | -0.028 | 47.581 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 101 | GLU | -1 | -0.888 | -0.953 | 50.168 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 102 | ASN | 0 | -0.048 | -0.042 | 51.400 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 103 | ILE | 0 | -0.057 | -0.010 | 52.611 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 104 | THR | 0 | 0.052 | -0.006 | 56.009 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 105 | ASP | -1 | -0.885 | -0.909 | 59.773 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 106 | LYS | 1 | 0.831 | 0.920 | 55.707 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 107 | ASP | -1 | -0.794 | -0.913 | 59.073 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 108 | GLN | 0 | -0.005 | 0.013 | 61.192 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 109 | ASP | -1 | -0.815 | -0.883 | 59.918 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 110 | ILE | 0 | 0.013 | 0.001 | 57.102 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 111 | SER | 0 | -0.007 | -0.007 | 56.177 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 112 | LYS | 1 | 0.853 | 0.943 | 55.244 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 113 | ARG | 1 | 0.846 | 0.882 | 53.758 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 114 | LYS | 1 | 0.863 | 0.948 | 48.376 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 115 | ILE | 0 | 0.035 | 0.010 | 50.471 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 116 | TRP | 0 | -0.024 | -0.016 | 49.694 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 117 | SER | 0 | -0.034 | -0.041 | 47.664 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 118 | GLU | -1 | -0.799 | -0.883 | 45.968 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 119 | ALA | 0 | 0.044 | 0.017 | 44.689 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 120 | LYS | 1 | 0.929 | 0.976 | 43.784 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 121 | LEU | 0 | -0.039 | -0.021 | 41.673 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 122 | VAL | 0 | -0.007 | 0.012 | 39.546 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 123 | GLY | 0 | 0.007 | 0.007 | 39.360 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 124 | VAL | 0 | -0.090 | -0.027 | 40.351 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 125 | THR | 0 | -0.008 | -0.007 | 43.730 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 126 | VAL | 0 | 0.007 | 0.014 | 46.813 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 127 | PRO | 0 | -0.010 | -0.005 | 50.510 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 128 | LEU | 0 | 0.062 | 0.012 | 53.691 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 129 | LEU | 0 | -0.025 | -0.019 | 55.385 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 130 | GLY | 0 | 0.027 | -0.012 | 58.731 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 131 | SER | 0 | 0.015 | 0.025 | 60.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 132 | ASN | 0 | 0.019 | -0.009 | 63.783 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 133 | THR | 0 | -0.031 | -0.009 | 64.613 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 134 | SER | 0 | 0.027 | 0.009 | 64.713 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 135 | GLY | 0 | 0.041 | 0.028 | 63.376 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 136 | ASN | 0 | -0.039 | -0.039 | 60.658 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 137 | GLY | 0 | 0.027 | 0.011 | 58.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 138 | ASP | -1 | -0.798 | -0.905 | 57.179 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 139 | LYS | 1 | 0.911 | 0.976 | 56.937 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 140 | MET | 0 | -0.078 | -0.009 | 53.773 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 141 | SER | 0 | -0.013 | -0.008 | 52.873 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 142 | LYS | 1 | 0.856 | 0.912 | 52.067 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 143 | ASN | 0 | -0.005 | 0.005 | 50.827 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 144 | ALA | 0 | 0.051 | 0.013 | 48.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 145 | VAL | 0 | 0.003 | 0.008 | 47.369 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 146 | GLU | -1 | -0.801 | -0.887 | 47.319 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 147 | GLN | 0 | -0.092 | -0.057 | 45.114 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 148 | ILE | 0 | 0.018 | 0.010 | 42.706 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 149 | ASP | -1 | -0.764 | -0.868 | 42.433 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 150 | LYS | 1 | 0.792 | 0.903 | 39.899 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 151 | VAL | 0 | -0.016 | -0.017 | 38.109 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 152 | ILE | 0 | 0.038 | 0.011 | 38.239 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 153 | LYS | 1 | 0.870 | 0.915 | 38.093 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 154 | PHE | 0 | -0.096 | -0.039 | 34.703 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 155 | LEU | 0 | -0.020 | 0.000 | 32.990 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 156 | GLU | -1 | -0.768 | -0.878 | 33.495 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 157 | GLU | -1 | -0.836 | -0.900 | 33.749 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |