![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 858YY
Calculation Name: 4O9H-A-Xray372
Preferred Name: Interleukin-6
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 4O9H
Chain ID: A
ChEMBL ID: CHEMBL1795129
UniProt ID: P05231
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 153 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1559581.207577 |
---|---|
FMO2-HF: Nuclear repulsion | 1496731.026781 |
FMO2-HF: Total energy | -62850.180796 |
FMO2-MP2: Total energy | -63031.346714 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024306/ligand_interaction/ligand_F024306.png)
Ligand Interaction
![ligand interaction](./Kdata/F024306/ligand_interaction/ligand_interaction_F024306.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:19:LEU)
Summations of interaction energy for
fragment #1(A:19:LEU)
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. |
-31.037 | -34.822 | 17.533 | -6.57 | -7.178 | 0.043 |
Interaction energy analysis for fragmet #1(A:19:LEU)
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 | 21 | SER | 0 | 0.004 | -0.003 | 2.738 | -3.916 | -1.308 | 0.711 | -1.361 | -1.958 | -0.007 |
4 | A | 22 | SER | 0 | 0.078 | 0.037 | 5.210 | 0.162 | 0.194 | -0.001 | -0.004 | -0.027 | 0.000 |
5 | A | 23 | GLU | -1 | -0.825 | -0.889 | 7.089 | -0.995 | -0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 24 | ARG | 1 | 0.940 | 0.967 | 2.910 | 1.871 | 2.922 | 0.618 | -0.343 | -1.326 | -0.002 |
7 | A | 25 | ILE | 0 | 0.019 | 0.013 | 7.414 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 26 | ASP | -1 | -0.830 | -0.886 | 9.990 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 27 | LYS | 1 | 0.886 | 0.909 | 9.717 | 0.678 | 0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 28 | GLN | 0 | -0.016 | -0.003 | 9.947 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 29 | ILE | 0 | 0.001 | -0.007 | 12.077 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 30 | ARG | 1 | 0.857 | 0.912 | 15.263 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 31 | TYR | 0 | 0.041 | 0.031 | 13.532 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 32 | ILE | 0 | 0.002 | 0.006 | 13.500 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 33 | LEU | 0 | -0.049 | -0.021 | 17.262 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 34 | ASP | -1 | -0.909 | -0.950 | 19.884 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 35 | GLY | 0 | 0.009 | 0.002 | 19.860 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 36 | ILE | 0 | -0.008 | -0.007 | 20.544 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 37 | SER | 0 | -0.053 | -0.025 | 23.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 38 | ALA | 0 | -0.046 | -0.018 | 24.037 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 39 | LEU | 0 | 0.042 | 0.018 | 22.919 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 40 | ARG | 1 | 0.920 | 0.947 | 26.584 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 41 | LYS | 1 | 0.943 | 0.963 | 27.986 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 42 | GLU | -1 | -0.853 | -0.895 | 28.991 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 43 | THR | 0 | 0.031 | 0.014 | 30.681 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 44 | CYS | 0 | -0.009 | -0.002 | 32.628 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 45 | ASN | 0 | -0.023 | 0.000 | 34.887 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 46 | LYS | 1 | 0.867 | 0.932 | 33.386 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 47 | SER | 0 | 0.016 | 0.024 | 36.689 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 48 | ASN | 0 | -0.076 | -0.035 | 38.582 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 61 | ASN | 0 | -0.001 | -0.007 | 35.229 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 62 | LEU | 0 | -0.027 | -0.017 | 31.748 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 63 | ASN | 0 | 0.006 | 0.007 | 31.713 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 64 | LEU | 0 | -0.004 | 0.013 | 27.528 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 65 | PRO | 0 | 0.042 | 0.040 | 23.815 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 66 | LYS | 1 | 0.948 | 0.966 | 26.177 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 67 | MET | 0 | -0.027 | 0.001 | 21.438 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 68 | ALA | 0 | -0.008 | -0.016 | 26.890 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 69 | GLU | -1 | -0.844 | -0.897 | 28.454 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 70 | LYS | 1 | 0.919 | 0.946 | 28.313 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 71 | ASP | -1 | -0.782 | -0.885 | 25.099 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 72 | GLY | 0 | 0.051 | 0.057 | 24.756 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 73 | CYS | 0 | -0.062 | -0.013 | 20.671 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 74 | PHE | 0 | -0.057 | -0.029 | 23.839 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 75 | GLN | 0 | 0.045 | 0.011 | 26.373 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 76 | SER | 0 | -0.052 | -0.044 | 27.497 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 77 | GLY | 0 | 0.053 | 0.010 | 29.216 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 78 | PHE | 0 | -0.075 | -0.019 | 19.875 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 79 | ASN | 0 | 0.028 | -0.004 | 23.476 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 80 | GLU | -1 | -0.794 | -0.901 | 15.720 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 81 | GLU | -1 | -0.840 | -0.920 | 18.572 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 82 | THR | 0 | 0.004 | -0.026 | 20.191 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 84 | LEU | 0 | 0.020 | -0.003 | 13.630 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 85 | VAL | 0 | 0.056 | 0.036 | 17.422 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 86 | LYS | 1 | 0.836 | 0.939 | 19.418 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 87 | ILE | 0 | -0.051 | -0.042 | 16.399 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 88 | ILE | 0 | 0.015 | 0.002 | 13.942 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 89 | THR | 0 | -0.006 | -0.015 | 16.903 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 90 | GLY | 0 | 0.032 | 0.007 | 20.442 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 91 | LEU | 0 | -0.067 | -0.039 | 14.695 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 92 | LEU | 0 | 0.006 | -0.005 | 16.501 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 93 | GLU | -1 | -0.924 | -0.961 | 19.297 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 94 | PHE | 0 | -0.006 | -0.024 | 20.548 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 95 | GLU | -1 | -0.834 | -0.883 | 17.570 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 96 | VAL | 0 | 0.033 | 0.027 | 20.817 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 97 | TYR | 0 | -0.016 | -0.029 | 24.468 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 98 | LEU | 0 | -0.035 | -0.031 | 19.046 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 99 | GLU | -1 | -0.937 | -0.965 | 22.781 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 100 | TYR | 0 | -0.038 | -0.042 | 23.888 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 101 | LEU | 0 | -0.042 | -0.022 | 23.537 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 102 | GLN | 0 | 0.018 | 0.005 | 21.834 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 103 | ASN | 0 | 0.005 | -0.011 | 26.045 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 104 | ARG | 1 | 0.741 | 0.854 | 29.275 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 105 | PHE | 0 | -0.022 | -0.020 | 27.121 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 106 | GLU | -1 | -0.781 | -0.877 | 28.637 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 107 | SER | 0 | -0.126 | -0.071 | 30.101 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 108 | SER | 0 | -0.078 | -0.056 | 27.554 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 109 | GLU | -1 | -0.794 | -0.877 | 25.642 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 110 | GLU | -1 | -0.834 | -0.918 | 20.459 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 111 | GLN | 0 | -0.041 | -0.017 | 21.032 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 112 | ALA | 0 | 0.010 | 0.001 | 21.419 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 113 | ARG | 1 | 0.891 | 0.935 | 19.058 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 114 | ALA | 0 | 0.010 | 0.010 | 17.091 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 115 | VAL | 0 | 0.008 | 0.020 | 16.312 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 116 | GLN | 0 | 0.036 | 0.034 | 17.038 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 117 | MET | 0 | -0.002 | -0.012 | 14.062 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 118 | SER | 0 | -0.029 | -0.034 | 12.204 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 119 | THR | 0 | 0.015 | -0.005 | 12.097 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 120 | LYS | 1 | 0.820 | 0.897 | 12.884 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 121 | VAL | 0 | 0.005 | 0.013 | 6.837 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 122 | LEU | 0 | -0.039 | -0.017 | 8.297 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 123 | ILE | 0 | 0.034 | 0.016 | 10.546 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 124 | GLN | 0 | 0.026 | 0.015 | 7.250 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 125 | PHE | 0 | -0.077 | -0.046 | 3.188 | 0.319 | 0.805 | 0.011 | -0.110 | -0.387 | 0.000 |
95 | A | 126 | LEU | 0 | 0.025 | 0.005 | 7.238 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 127 | GLN | 0 | 0.038 | 0.012 | 10.592 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 128 | LYS | 1 | 0.874 | 0.928 | 1.887 | -30.239 | -38.201 | 16.194 | -4.752 | -3.480 | 0.052 |
98 | A | 129 | LYS | 1 | 0.752 | 0.880 | 7.979 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 130 | ALA | 0 | 0.039 | -0.005 | 9.650 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 131 | LYS | 1 | 0.862 | 0.935 | 8.502 | -1.314 | -1.314 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 132 | ASN | 0 | -0.082 | -0.017 | 12.602 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 133 | LEU | 0 | 0.002 | -0.016 | 15.646 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 134 | ASP | -1 | -0.888 | -0.921 | 15.120 | 1.029 | 1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 135 | ALA | 0 | -0.038 | -0.032 | 18.107 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 136 | ILE | 0 | -0.050 | -0.006 | 18.605 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 137 | THR | 0 | 0.034 | 0.021 | 21.546 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 138 | THR | 0 | 0.009 | -0.014 | 19.755 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 139 | PRO | 0 | -0.003 | 0.005 | 21.905 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 140 | ASP | -1 | -0.732 | -0.833 | 24.595 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 141 | PRO | 0 | 0.020 | 0.000 | 24.408 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 142 | THR | 0 | -0.012 | -0.012 | 26.745 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 143 | THR | 0 | -0.035 | -0.036 | 29.955 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 144 | ASN | 0 | -0.007 | -0.008 | 24.403 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 145 | ALA | 0 | 0.054 | 0.027 | 28.425 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 146 | SER | 0 | -0.017 | -0.014 | 30.146 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 147 | LEU | 0 | -0.042 | -0.016 | 29.032 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 148 | LEU | 0 | 0.009 | 0.005 | 27.592 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 149 | THR | 0 | 0.014 | -0.004 | 30.756 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 150 | LYS | 1 | 0.866 | 0.941 | 34.175 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 151 | LEU | 0 | -0.060 | -0.048 | 30.387 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 152 | GLN | 0 | 0.000 | -0.008 | 30.800 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 153 | ALA | 0 | -0.015 | 0.006 | 34.824 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 154 | GLN | 0 | -0.045 | 0.004 | 35.166 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 155 | ASN | 0 | 0.044 | 0.018 | 39.009 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 156 | GLN | 0 | 0.119 | 0.048 | 38.111 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 157 | TRP | 0 | 0.083 | 0.053 | 38.132 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 158 | LEU | 0 | 0.006 | -0.007 | 38.571 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 159 | GLN | 0 | 0.031 | 0.046 | 34.601 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 160 | ASP | -1 | -0.793 | -0.863 | 33.762 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 161 | MET | 0 | -0.040 | -0.026 | 34.125 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 162 | THR | 0 | -0.026 | -0.026 | 31.349 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 163 | THR | 0 | 0.022 | 0.002 | 29.198 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 164 | HIS | 0 | -0.020 | -0.008 | 29.423 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 165 | LEU | 0 | -0.031 | -0.016 | 30.414 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 166 | ILE | 0 | 0.009 | 0.012 | 25.604 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 167 | LEU | 0 | 0.003 | 0.009 | 24.732 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 168 | ARG | 1 | 0.884 | 0.935 | 25.848 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 169 | SER | 0 | 0.014 | 0.002 | 27.162 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 170 | PHE | 0 | 0.049 | 0.020 | 17.877 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 171 | LYS | 1 | 0.880 | 0.931 | 22.396 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 172 | GLU | -1 | -0.844 | -0.917 | 23.701 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 173 | PHE | 0 | -0.003 | 0.022 | 19.251 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 174 | LEU | 0 | 0.033 | 0.031 | 17.215 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 175 | GLN | 0 | -0.004 | -0.017 | 20.096 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 176 | SER | 0 | -0.092 | -0.046 | 22.287 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 177 | SER | 0 | 0.025 | -0.010 | 18.061 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 178 | LEU | 0 | -0.039 | -0.002 | 15.826 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 179 | ARG | 1 | 0.938 | 0.957 | 17.843 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 180 | ALA | 0 | 0.043 | 0.034 | 19.740 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 181 | LEU | 0 | 0.034 | -0.006 | 13.236 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 182 | ARG | 1 | 0.778 | 0.884 | 14.557 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 183 | GLN | 0 | 0.005 | 0.019 | 16.805 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 184 | MET | 0 | -0.087 | -0.007 | 13.589 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |