![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G6L31
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 | OptHSide |
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 | -1550325.331077 |
---|---|
FMO2-HF: Nuclear repulsion | 1487475.848875 |
FMO2-HF: Total energy | -62849.482202 |
FMO2-MP2: Total energy | -63030.646269 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024307/ligand_interaction/ligand_F024307.png)
Ligand Interaction
![ligand interaction](./Kdata/F024307/ligand_interaction/ligand_interaction_F024307.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. |
-26.063 | -23.722 | 8.431 | -4.087 | -6.685 | 0.018 |
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 | 0.017 | 0.007 | 2.853 | -3.406 | -0.653 | 0.476 | -1.351 | -1.878 | -0.006 |
4 | A | 22 | SER | 0 | 0.094 | 0.045 | 5.236 | 0.148 | 0.164 | -0.001 | -0.004 | -0.011 | 0.000 |
5 | A | 23 | GLU | -1 | -0.834 | -0.888 | 7.625 | -0.943 | -0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 24 | ARG | 1 | 0.943 | 0.961 | 2.824 | 2.093 | 3.195 | 0.782 | -0.408 | -1.476 | -0.003 |
7 | A | 25 | ILE | 0 | 0.026 | 0.023 | 7.529 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 26 | ASP | -1 | -0.824 | -0.899 | 9.669 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 27 | LYS | 1 | 0.869 | 0.896 | 9.815 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 28 | GLN | 0 | -0.012 | -0.007 | 9.237 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 29 | ILE | 0 | -0.003 | -0.004 | 11.361 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 30 | ARG | 1 | 0.870 | 0.918 | 14.563 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 31 | TYR | 0 | 0.024 | 0.031 | 13.350 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 32 | ILE | 0 | 0.021 | 0.012 | 13.127 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 33 | LEU | 0 | -0.078 | -0.040 | 16.757 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 34 | ASP | -1 | -0.897 | -0.948 | 19.345 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 35 | GLY | 0 | 0.003 | 0.003 | 19.458 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 36 | ILE | 0 | -0.018 | -0.013 | 20.172 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 37 | SER | 0 | -0.058 | -0.021 | 22.742 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 38 | ALA | 0 | -0.032 | -0.019 | 23.620 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 39 | LEU | 0 | 0.052 | 0.031 | 22.651 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 40 | ARG | 1 | 0.937 | 0.962 | 26.076 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 41 | LYS | 1 | 0.942 | 0.961 | 27.795 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 42 | GLU | -1 | -0.852 | -0.890 | 28.972 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 43 | THR | 0 | 0.046 | 0.024 | 30.124 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 44 | CYS | 0 | -0.114 | -0.053 | 32.105 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 45 | ASN | 0 | -0.015 | -0.005 | 34.541 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 46 | LYS | 1 | 0.899 | 0.941 | 33.166 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 47 | SER | 0 | -0.009 | 0.019 | 36.045 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 48 | ASN | 0 | -0.011 | -0.003 | 37.721 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 61 | ASN | 0 | 0.008 | 0.000 | 34.979 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 62 | LEU | 0 | -0.051 | -0.032 | 31.185 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 63 | ASN | 0 | 0.019 | 0.013 | 31.239 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 64 | LEU | 0 | -0.019 | 0.000 | 26.664 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 65 | PRO | 0 | 0.029 | 0.034 | 23.261 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 66 | LYS | 1 | 0.949 | 0.968 | 25.799 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 67 | MET | 0 | -0.040 | 0.005 | 20.872 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 68 | ALA | 0 | 0.001 | -0.011 | 26.453 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 69 | GLU | -1 | -0.844 | -0.916 | 28.310 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 70 | LYS | 1 | 0.906 | 0.945 | 27.946 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 71 | ASP | -1 | -0.785 | -0.874 | 24.869 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 72 | GLY | 0 | 0.070 | 0.076 | 24.853 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 73 | CYS | 0 | -0.084 | -0.032 | 20.561 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 74 | PHE | 0 | -0.057 | -0.029 | 23.842 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 75 | GLN | 0 | 0.044 | 0.010 | 26.360 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 76 | SER | 0 | -0.063 | -0.045 | 27.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 77 | GLY | 0 | 0.064 | 0.021 | 29.596 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 78 | PHE | 0 | -0.089 | -0.034 | 19.971 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 79 | ASN | 0 | 0.011 | -0.001 | 23.798 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 80 | GLU | -1 | -0.877 | -0.953 | 17.625 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 81 | GLU | -1 | -0.861 | -0.936 | 18.748 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 82 | THR | 0 | -0.015 | -0.026 | 20.436 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 84 | LEU | 0 | 0.046 | 0.003 | 13.716 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 85 | VAL | 0 | 0.053 | 0.038 | 17.427 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 86 | LYS | 1 | 0.831 | 0.914 | 19.584 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 87 | ILE | 0 | -0.041 | -0.033 | 15.729 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 88 | ILE | 0 | 0.009 | 0.001 | 13.993 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 89 | THR | 0 | -0.006 | -0.009 | 16.567 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 90 | GLY | 0 | 0.033 | 0.013 | 20.102 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 91 | LEU | 0 | -0.058 | -0.043 | 14.263 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 92 | LEU | 0 | -0.004 | -0.005 | 16.014 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 93 | GLU | -1 | -0.905 | -0.955 | 18.680 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 94 | PHE | 0 | -0.008 | -0.033 | 20.137 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 95 | GLU | -1 | -0.850 | -0.895 | 16.619 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 96 | VAL | 0 | 0.023 | 0.031 | 20.478 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 97 | TYR | 0 | -0.004 | -0.019 | 24.032 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 98 | LEU | 0 | -0.030 | -0.023 | 18.480 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 99 | GLU | -1 | -0.934 | -0.965 | 22.409 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 100 | TYR | 0 | -0.052 | -0.042 | 23.651 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 101 | LEU | 0 | -0.050 | -0.032 | 23.465 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 102 | GLN | 0 | 0.048 | 0.016 | 21.319 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 103 | ASN | 0 | 0.001 | -0.004 | 25.503 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 104 | ARG | 1 | 0.745 | 0.869 | 29.109 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 105 | PHE | 0 | -0.014 | -0.027 | 26.731 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 106 | GLU | -1 | -0.827 | -0.894 | 27.910 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 107 | SER | 0 | -0.129 | -0.065 | 29.156 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 108 | SER | 0 | -0.038 | -0.044 | 26.642 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 109 | GLU | -1 | -0.788 | -0.883 | 25.512 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 110 | GLU | -1 | -0.857 | -0.926 | 20.498 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 111 | GLN | 0 | -0.059 | -0.023 | 20.819 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 112 | ALA | 0 | 0.020 | -0.001 | 20.903 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 113 | ARG | 1 | 0.893 | 0.944 | 18.391 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 114 | ALA | 0 | -0.004 | 0.000 | 16.954 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 115 | VAL | 0 | 0.003 | 0.018 | 16.085 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 116 | GLN | 0 | 0.012 | 0.025 | 16.549 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 117 | MET | 0 | -0.012 | -0.021 | 14.005 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 118 | SER | 0 | -0.022 | -0.028 | 11.917 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 119 | THR | 0 | 0.007 | -0.013 | 11.580 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 120 | LYS | 1 | 0.896 | 0.933 | 12.383 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 121 | VAL | 0 | 0.005 | 0.021 | 6.321 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 122 | LEU | 0 | -0.052 | -0.021 | 7.753 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 123 | ILE | 0 | 0.023 | 0.010 | 10.052 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 124 | GLN | 0 | 0.036 | 0.019 | 7.041 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 125 | PHE | 0 | -0.071 | -0.041 | 2.575 | -0.081 | 0.610 | 0.155 | -0.211 | -0.635 | 0.000 |
95 | A | 126 | LEU | 0 | 0.018 | -0.009 | 6.933 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 127 | GLN | 0 | 0.076 | 0.034 | 10.333 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 128 | LYS | 1 | 0.912 | 0.966 | 2.224 | -25.392 | -27.613 | 7.019 | -2.113 | -2.685 | 0.027 |
98 | A | 129 | LYS | 1 | 0.805 | 0.896 | 8.065 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 130 | ALA | 0 | 0.053 | 0.016 | 9.481 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 131 | LYS | 1 | 0.888 | 0.961 | 8.274 | -1.324 | -1.324 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 132 | ASN | 0 | -0.060 | -0.013 | 12.028 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 133 | LEU | 0 | -0.015 | -0.022 | 15.238 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 134 | ASP | -1 | -0.927 | -0.951 | 15.245 | 0.979 | 0.979 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 135 | ALA | 0 | -0.062 | -0.042 | 18.163 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 136 | ILE | 0 | -0.030 | -0.005 | 18.472 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 137 | THR | 0 | 0.042 | 0.032 | 21.543 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 138 | THR | 0 | 0.007 | -0.013 | 19.366 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 139 | PRO | 0 | -0.007 | -0.004 | 21.185 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 140 | ASP | -1 | -0.802 | -0.876 | 24.139 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 141 | PRO | 0 | 0.020 | 0.001 | 24.420 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 142 | THR | 0 | 0.042 | 0.015 | 26.575 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 143 | THR | 0 | -0.044 | -0.040 | 29.602 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 144 | ASN | 0 | -0.013 | -0.011 | 24.350 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 145 | ALA | 0 | 0.038 | 0.016 | 28.349 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 146 | SER | 0 | -0.001 | 0.006 | 29.926 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 147 | LEU | 0 | -0.030 | -0.014 | 28.865 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 148 | LEU | 0 | 0.016 | 0.003 | 27.423 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 149 | THR | 0 | 0.038 | 0.014 | 30.740 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 150 | LYS | 1 | 0.858 | 0.940 | 34.157 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 151 | LEU | 0 | -0.068 | -0.052 | 30.177 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 152 | GLN | 0 | 0.010 | 0.002 | 30.230 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 153 | ALA | 0 | 0.004 | 0.025 | 34.633 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 154 | GLN | 0 | -0.060 | -0.010 | 34.918 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 155 | ASN | 0 | 0.055 | 0.028 | 38.869 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 156 | GLN | 0 | 0.125 | 0.038 | 37.600 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 157 | TRP | 0 | 0.069 | 0.051 | 37.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 158 | LEU | 0 | 0.001 | -0.014 | 38.103 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 159 | GLN | 0 | 0.020 | 0.033 | 34.379 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 160 | ASP | -1 | -0.778 | -0.864 | 33.371 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 161 | MET | 0 | -0.056 | -0.027 | 33.837 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 162 | THR | 0 | -0.031 | -0.029 | 30.892 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 163 | THR | 0 | 0.046 | 0.019 | 28.712 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 164 | HIS | 0 | -0.027 | -0.007 | 28.974 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 165 | LEU | 0 | -0.047 | -0.033 | 30.068 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 166 | ILE | 0 | 0.011 | 0.010 | 25.198 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 167 | LEU | 0 | 0.021 | 0.009 | 24.337 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 168 | ARG | 1 | 0.912 | 0.967 | 25.408 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 169 | SER | 0 | 0.016 | 0.009 | 26.718 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 170 | PHE | 0 | 0.064 | 0.024 | 17.499 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 171 | LYS | 1 | 0.850 | 0.915 | 21.833 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 172 | GLU | -1 | -0.870 | -0.937 | 22.988 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 173 | PHE | 0 | 0.011 | 0.018 | 18.674 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 174 | LEU | 0 | 0.043 | 0.025 | 16.461 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 175 | GLN | 0 | 0.004 | -0.005 | 19.120 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 176 | SER | 0 | -0.078 | -0.033 | 21.780 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 177 | SER | 0 | 0.027 | -0.004 | 17.195 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 178 | LEU | 0 | -0.052 | -0.004 | 16.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 179 | ARG | 1 | 0.934 | 0.955 | 17.787 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 180 | ALA | 0 | 0.039 | 0.024 | 19.740 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 181 | LEU | 0 | 0.015 | -0.013 | 13.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 182 | ARG | 1 | 0.799 | 0.902 | 14.672 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 183 | GLN | 0 | -0.032 | -0.011 | 16.838 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 184 | MET | 0 | -0.003 | 0.049 | 14.435 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |