![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 1721Z
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 | 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 | 153 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1548125.00375 |
---|---|
FMO2-HF: Nuclear repulsion | 1485276.457196 |
FMO2-HF: Total energy | -62848.546554 |
FMO2-MP2: Total energy | -63029.71472 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024308/ligand_interaction/ligand_F024308.png)
Ligand Interaction
![ligand interaction](./Kdata/F024308/ligand_interaction/ligand_interaction_F024308.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. |
-23.998 | -20.795 | 8.074 | -4.49 | -6.785 | 0.014 |
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 | -0.001 | 0.002 | 3.070 | -2.627 | -0.110 | 0.118 | -1.225 | -1.409 | -0.004 |
4 | A | 22 | SER | 0 | 0.062 | 0.026 | 5.590 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 23 | GLU | -1 | -0.835 | -0.904 | 8.280 | -0.714 | -0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 24 | ARG | 1 | 0.957 | 0.973 | 1.924 | 2.310 | 1.824 | 3.757 | -0.991 | -2.279 | -0.005 |
7 | A | 25 | ILE | 0 | 0.024 | 0.019 | 7.776 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 26 | ASP | -1 | -0.886 | -0.948 | 9.590 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 27 | LYS | 1 | 0.889 | 0.921 | 9.962 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 28 | GLN | 0 | -0.024 | -0.011 | 9.201 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 29 | ILE | 0 | 0.000 | -0.003 | 11.307 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 30 | ARG | 1 | 0.892 | 0.942 | 14.492 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 31 | TYR | 0 | 0.030 | 0.035 | 13.735 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 32 | ILE | 0 | 0.019 | 0.008 | 12.985 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 33 | LEU | 0 | -0.079 | -0.041 | 16.704 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 34 | ASP | -1 | -0.906 | -0.952 | 19.312 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 35 | GLY | 0 | 0.006 | 0.006 | 19.415 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 36 | ILE | 0 | -0.024 | -0.013 | 20.051 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 37 | SER | 0 | -0.059 | -0.022 | 22.688 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 38 | ALA | 0 | -0.017 | -0.015 | 23.637 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 39 | LEU | 0 | 0.047 | 0.030 | 22.944 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 40 | ARG | 1 | 0.932 | 0.960 | 26.035 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 41 | LYS | 1 | 0.941 | 0.952 | 28.062 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 42 | GLU | -1 | -0.901 | -0.895 | 28.774 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 43 | THR | 0 | 0.035 | 0.020 | 30.027 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 44 | CYS | 0 | -0.091 | -0.038 | 32.061 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 45 | ASN | 0 | -0.020 | -0.009 | 34.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 46 | LYS | 1 | 0.963 | 0.980 | 34.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 47 | SER | 0 | 0.015 | 0.032 | 36.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 48 | ASN | 0 | -0.009 | -0.005 | 37.669 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 61 | ASN | 0 | 0.005 | -0.010 | 34.876 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 62 | LEU | 0 | -0.051 | -0.023 | 30.540 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 63 | ASN | 0 | 0.016 | 0.014 | 31.052 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 64 | LEU | 0 | -0.031 | -0.008 | 26.567 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 65 | PRO | 0 | 0.016 | 0.027 | 23.186 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 66 | LYS | 1 | 0.955 | 0.975 | 25.692 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 67 | MET | 0 | -0.049 | -0.014 | 20.784 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 68 | ALA | 0 | -0.028 | -0.022 | 26.342 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 69 | GLU | -1 | -0.875 | -0.956 | 28.197 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 70 | LYS | 1 | 0.960 | 0.980 | 29.199 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 71 | ASP | -1 | -0.817 | -0.920 | 24.773 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 72 | GLY | 0 | 0.056 | 0.079 | 24.837 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 73 | CYS | 0 | -0.072 | -0.026 | 20.844 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 74 | PHE | 0 | -0.054 | -0.026 | 23.988 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 75 | GLN | 0 | 0.042 | 0.010 | 26.610 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 76 | SER | 0 | -0.049 | -0.021 | 27.898 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 77 | GLY | 0 | 0.065 | 0.025 | 29.867 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 78 | PHE | 0 | -0.098 | -0.036 | 20.343 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 79 | ASN | 0 | 0.011 | -0.007 | 24.260 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 80 | GLU | -1 | -0.911 | -0.961 | 18.291 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 81 | GLU | -1 | -0.881 | -0.939 | 18.998 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 82 | THR | 0 | -0.015 | -0.038 | 20.422 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 84 | LEU | 0 | 0.041 | 0.004 | 13.688 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 85 | VAL | 0 | 0.046 | 0.033 | 17.307 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 86 | LYS | 1 | 0.906 | 0.985 | 19.573 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 87 | ILE | 0 | -0.039 | -0.032 | 15.727 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 88 | ILE | 0 | 0.009 | -0.004 | 13.849 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 89 | THR | 0 | -0.004 | -0.009 | 16.450 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 90 | GLY | 0 | 0.033 | 0.013 | 19.986 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 91 | LEU | 0 | -0.052 | -0.043 | 14.229 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 92 | LEU | 0 | 0.002 | 0.006 | 15.898 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 93 | GLU | -1 | -0.943 | -0.969 | 18.576 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 94 | PHE | 0 | -0.020 | -0.037 | 20.083 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 95 | GLU | -1 | -0.857 | -0.935 | 16.453 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 96 | VAL | 0 | 0.006 | 0.026 | 20.393 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 97 | TYR | 0 | -0.002 | -0.018 | 23.945 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 98 | LEU | 0 | -0.026 | -0.026 | 18.501 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 99 | GLU | -1 | -0.922 | -0.956 | 22.339 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 100 | TYR | 0 | -0.043 | -0.029 | 23.588 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 101 | LEU | 0 | -0.057 | -0.041 | 23.421 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 102 | GLN | 0 | 0.065 | 0.019 | 21.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 103 | ASN | 0 | 0.045 | 0.025 | 25.459 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 104 | ARG | 1 | 0.784 | 0.900 | 29.044 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 105 | PHE | 0 | -0.005 | -0.017 | 26.622 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 106 | GLU | -1 | -0.889 | -0.928 | 27.879 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 107 | SER | 0 | -0.130 | -0.070 | 29.038 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 108 | SER | 0 | -0.069 | -0.076 | 26.646 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 109 | GLU | -1 | -0.783 | -0.880 | 25.491 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 110 | GLU | -1 | -0.954 | -0.990 | 20.469 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 111 | GLN | 0 | -0.049 | -0.026 | 20.806 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 112 | ALA | 0 | 0.027 | 0.003 | 20.874 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 113 | ARG | 1 | 0.953 | 0.995 | 17.907 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 114 | ALA | 0 | -0.001 | 0.002 | 16.933 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 115 | VAL | 0 | 0.004 | 0.013 | 16.050 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 116 | GLN | 0 | 0.037 | 0.054 | 16.492 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 117 | MET | 0 | -0.036 | -0.038 | 13.965 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 118 | SER | 0 | -0.015 | -0.017 | 11.876 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 119 | THR | 0 | 0.002 | -0.028 | 11.517 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 120 | LYS | 1 | 0.944 | 0.982 | 12.244 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 121 | VAL | 0 | 0.000 | 0.017 | 6.283 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 122 | LEU | 0 | -0.046 | -0.015 | 7.660 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 123 | ILE | 0 | 0.010 | 0.004 | 9.943 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 124 | GLN | 0 | 0.036 | 0.024 | 6.874 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 125 | PHE | 0 | -0.076 | -0.046 | 2.561 | -0.160 | 0.466 | 0.165 | -0.216 | -0.576 | -0.001 |
95 | A | 126 | LEU | 0 | 0.026 | -0.009 | 6.815 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 127 | GLN | 0 | 0.092 | 0.039 | 10.279 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 128 | LYS | 1 | 0.918 | 0.969 | 2.318 | -24.044 | -23.498 | 4.034 | -2.058 | -2.521 | 0.024 |
98 | A | 129 | LYS | 1 | 0.792 | 0.898 | 8.061 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 130 | ALA | 0 | 0.072 | 0.022 | 9.467 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 131 | LYS | 1 | 0.890 | 0.973 | 8.295 | -1.235 | -1.235 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 132 | ASN | 0 | -0.052 | -0.016 | 12.023 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 133 | LEU | 0 | -0.016 | -0.016 | 15.230 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 134 | ASP | -1 | -0.927 | -0.957 | 15.264 | 0.933 | 0.933 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 135 | ALA | 0 | -0.056 | -0.040 | 18.160 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 136 | ILE | 0 | -0.026 | 0.008 | 18.399 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 137 | THR | 0 | 0.048 | 0.019 | 21.543 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 138 | THR | 0 | 0.003 | -0.010 | 19.692 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 139 | PRO | 0 | -0.012 | 0.000 | 21.081 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 140 | ASP | -1 | -0.846 | -0.916 | 24.043 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 141 | PRO | 0 | 0.040 | 0.002 | 24.375 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 142 | THR | 0 | 0.040 | 0.013 | 26.490 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 143 | THR | 0 | -0.029 | -0.010 | 29.489 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 144 | ASN | 0 | 0.006 | -0.004 | 24.262 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 145 | ALA | 0 | 0.036 | 0.017 | 28.262 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 146 | SER | 0 | 0.004 | 0.011 | 29.850 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 147 | LEU | 0 | -0.030 | -0.016 | 28.558 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 148 | LEU | 0 | 0.013 | 0.000 | 27.219 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 149 | THR | 0 | 0.022 | 0.009 | 30.664 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 150 | LYS | 1 | 0.920 | 0.965 | 34.086 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 151 | LEU | 0 | -0.072 | -0.039 | 29.962 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 152 | GLN | 0 | 0.027 | 0.001 | 29.838 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 153 | ALA | 0 | -0.002 | 0.023 | 34.567 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 154 | GLN | 0 | -0.096 | -0.034 | 34.957 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 155 | ASN | 0 | 0.050 | 0.017 | 38.805 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 156 | GLN | 0 | 0.102 | 0.032 | 37.026 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 157 | TRP | 0 | 0.079 | 0.058 | 37.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 158 | LEU | 0 | 0.003 | -0.013 | 38.037 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 159 | GLN | 0 | 0.003 | 0.019 | 34.159 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 160 | ASP | -1 | -0.826 | -0.904 | 33.306 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 161 | MET | 0 | -0.064 | -0.030 | 33.771 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 162 | THR | 0 | -0.021 | -0.022 | 30.820 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 163 | THR | 0 | 0.047 | 0.022 | 28.555 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 164 | HIS | 0 | -0.019 | 0.000 | 28.904 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 165 | LEU | 0 | -0.057 | -0.041 | 29.993 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 166 | ILE | 0 | 0.006 | 0.008 | 25.079 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 167 | LEU | 0 | 0.025 | 0.012 | 24.384 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 168 | ARG | 1 | 0.907 | 0.960 | 25.332 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 169 | SER | 0 | 0.036 | 0.015 | 26.633 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 170 | PHE | 0 | 0.060 | 0.029 | 17.365 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 171 | LYS | 1 | 0.945 | 0.976 | 21.745 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 172 | GLU | -1 | -0.964 | -0.996 | 22.904 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 173 | PHE | 0 | 0.014 | 0.014 | 18.863 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 174 | LEU | 0 | 0.035 | 0.028 | 16.439 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 175 | GLN | 0 | -0.007 | -0.009 | 19.031 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 176 | SER | 0 | -0.056 | -0.023 | 21.695 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 177 | SER | 0 | 0.031 | -0.009 | 17.117 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 178 | LEU | 0 | -0.062 | -0.010 | 16.143 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 179 | ARG | 1 | 0.923 | 0.955 | 18.070 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 180 | ALA | 0 | 0.047 | 0.023 | 19.724 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 181 | LEU | 0 | 0.027 | -0.014 | 13.531 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 182 | ARG | 1 | 0.853 | 0.932 | 15.378 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 183 | GLN | 0 | -0.036 | -0.011 | 17.095 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 184 | MET | 0 | 0.020 | 0.053 | 14.329 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |