![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: ZYKKN
Calculation Name: 3IF8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3IF8
Chain ID: A
UniProt ID: Q9H900
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 265 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2968072.656433 |
---|---|
FMO2-HF: Nuclear repulsion | 2864417.6733 |
FMO2-HF: Total energy | -103654.983133 |
FMO2-MP2: Total energy | -103959.600099 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F021036/ligand_interaction/ligand_F021036.png)
Ligand Interaction
![ligand interaction](./Kdata/F021036/ligand_interaction/ligand_interaction_F021036.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:-4:GLY)
Summations of interaction energy for
fragment #1(A:-4:GLY)
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. |
-1.245 | 0.635 | 0.092 | -0.742 | -1.23 | 0.004 |
Interaction energy analysis for fragmet #1(A:-4:GLY)
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 | -2 | LEU | 0 | 0.007 | 0.006 | 3.071 | -0.886 | 0.718 | 0.091 | -0.637 | -1.058 | 0.004 |
4 | A | -1 | GLY | 0 | -0.008 | 0.007 | 4.171 | -0.927 | -0.869 | -0.001 | -0.034 | -0.023 | 0.000 |
5 | A | 0 | SER | 0 | -0.038 | -0.015 | 6.242 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 1 | MET | 0 | 0.038 | 0.001 | 7.886 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 2 | TRP | 0 | 0.032 | 0.006 | 7.341 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 3 | GLU | -1 | -0.876 | -0.910 | 6.880 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 4 | ARG | 1 | 0.908 | 0.931 | 7.924 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 5 | LEU | 0 | 0.011 | 0.015 | 10.797 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 6 | ASN | 0 | 0.002 | -0.016 | 6.924 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 7 | CYS | 0 | -0.032 | -0.002 | 7.974 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 8 | ALA | 0 | 0.029 | 0.016 | 5.943 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 9 | ALA | 0 | 0.004 | -0.008 | 7.090 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 10 | GLU | -1 | -0.702 | -0.835 | 10.458 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 11 | ASP | -1 | -0.787 | -0.885 | 8.000 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 12 | PHE | 0 | -0.040 | -0.012 | 9.132 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 13 | TYR | 0 | 0.061 | 0.012 | 10.529 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 14 | SER | 0 | 0.017 | 0.016 | 13.044 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 15 | ARG | 1 | 0.894 | 0.939 | 8.769 | -0.867 | -0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 16 | LEU | 0 | -0.023 | -0.011 | 13.627 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 17 | LEU | 0 | 0.001 | 0.002 | 15.869 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 18 | GLN | 0 | -0.022 | -0.005 | 16.039 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 19 | LYS | 1 | 0.838 | 0.918 | 17.045 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 20 | PHE | 0 | 0.086 | 0.043 | 19.992 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 21 | ASN | 0 | -0.004 | -0.018 | 21.888 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 22 | GLU | -1 | -0.853 | -0.907 | 20.773 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 23 | GLU | -1 | -0.725 | -0.879 | 23.407 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 24 | LYS | 1 | 0.763 | 0.921 | 25.319 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 25 | LYS | 1 | 0.887 | 0.919 | 27.508 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 26 | GLY | 0 | 0.043 | 0.046 | 26.903 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 27 | ILE | 0 | -0.018 | -0.018 | 25.820 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 28 | ARG | 1 | 0.839 | 0.896 | 17.993 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 29 | LYS | 1 | 0.948 | 0.994 | 22.246 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 30 | ASP | -1 | -0.795 | -0.894 | 17.981 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 31 | PRO | 0 | -0.054 | 0.000 | 17.068 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 32 | PHE | 0 | 0.025 | 0.002 | 11.556 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 33 | LEU | 0 | 0.060 | 0.017 | 10.746 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 34 | TYR | 0 | -0.071 | -0.023 | 6.148 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 35 | GLU | -1 | -0.803 | -0.911 | 3.630 | 2.825 | 3.043 | 0.002 | -0.071 | -0.149 | 0.000 |
41 | A | 36 | ALA | 0 | -0.004 | 0.016 | 6.421 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 37 | ASP | -1 | -0.801 | -0.887 | 8.220 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 38 | VAL | 0 | -0.026 | -0.006 | 8.300 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 39 | GLN | 0 | 0.001 | -0.005 | 10.379 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 40 | VAL | 0 | 0.008 | -0.011 | 12.448 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 41 | GLN | 0 | 0.018 | 0.023 | 15.267 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 42 | LEU | 0 | -0.023 | -0.009 | 19.032 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 43 | ILE | 0 | -0.042 | -0.018 | 21.581 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 44 | SER | 0 | -0.009 | -0.041 | 24.993 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 45 | LYS | 1 | 0.846 | 0.916 | 27.998 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 46 | GLY | 0 | 0.083 | 0.053 | 31.664 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 47 | GLN | 0 | -0.082 | -0.015 | 25.502 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 48 | PRO | 0 | 0.014 | -0.012 | 29.085 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 49 | ASN | 0 | 0.076 | 0.044 | 27.005 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 50 | PRO | 0 | -0.023 | -0.025 | 23.909 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 51 | LEU | 0 | 0.028 | 0.018 | 23.718 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 52 | LYS | 1 | 0.885 | 0.947 | 27.553 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 53 | ASN | 0 | -0.072 | -0.027 | 29.509 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 54 | ILE | 0 | -0.033 | -0.016 | 26.695 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 55 | LEU | 0 | -0.005 | 0.019 | 27.971 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 56 | ASN | 0 | 0.008 | -0.017 | 32.010 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 57 | GLU | -1 | -0.876 | -0.920 | 31.132 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 58 | ASN | 0 | -0.021 | -0.026 | 30.984 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 59 | ASP | -1 | -0.877 | -0.934 | 28.557 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 60 | ILE | 0 | -0.051 | -0.037 | 25.067 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 61 | VAL | 0 | -0.003 | -0.001 | 22.751 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 62 | PHE | 0 | -0.002 | -0.014 | 17.905 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 63 | ILE | 0 | -0.028 | -0.009 | 19.207 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 64 | VAL | 0 | -0.019 | -0.012 | 12.748 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 65 | GLU | -1 | -0.821 | -0.919 | 14.864 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 66 | LYS | 1 | 0.860 | 0.911 | 13.041 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 67 | VAL | 0 | -0.025 | -0.005 | 12.646 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 68 | PRO | 0 | 0.001 | 0.010 | 15.009 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 97 | GLY | 0 | 0.030 | 0.016 | 25.247 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 98 | PRO | 0 | -0.058 | -0.035 | 21.230 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 99 | LEU | 0 | 0.007 | 0.013 | 17.788 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 100 | ALA | 0 | -0.002 | -0.005 | 17.777 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 101 | LEU | 0 | -0.022 | -0.008 | 11.328 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 102 | PRO | 0 | 0.086 | 0.036 | 12.797 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 103 | VAL | 0 | 0.015 | 0.017 | 14.578 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 104 | GLY | 0 | 0.000 | -0.003 | 14.206 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 105 | LYS | 1 | 0.853 | 0.907 | 5.498 | -1.862 | -1.862 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 106 | ALA | 0 | 0.054 | 0.026 | 11.344 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 107 | ARG | 1 | 0.969 | 0.980 | 13.868 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 108 | GLN | 0 | 0.021 | 0.018 | 7.300 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 109 | LEU | 0 | -0.018 | 0.002 | 8.288 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 110 | ILE | 0 | 0.016 | 0.009 | 11.615 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 111 | GLY | 0 | 0.013 | 0.009 | 13.737 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 112 | LEU | 0 | -0.012 | -0.020 | 7.407 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 113 | TYR | 0 | -0.027 | -0.022 | 12.133 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 114 | THR | 0 | 0.004 | 0.001 | 14.938 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 115 | MET | 0 | -0.074 | -0.050 | 12.458 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 116 | ALA | 0 | 0.010 | 0.004 | 13.609 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 117 | HIS | 1 | 0.842 | 0.918 | 15.521 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 118 | ASN | 0 | -0.016 | 0.004 | 18.699 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 119 | PRO | 0 | 0.041 | 0.021 | 20.266 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 120 | ASN | 0 | -0.045 | -0.031 | 22.567 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 121 | MET | 0 | -0.049 | -0.001 | 13.032 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 122 | THR | 0 | -0.012 | -0.009 | 17.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 123 | HIS | 0 | 0.004 | 0.012 | 16.578 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 124 | LEU | 0 | -0.047 | -0.041 | 13.540 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 125 | LYS | 1 | 0.783 | 0.871 | 9.836 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 126 | ILE | 0 | -0.065 | -0.025 | 15.015 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 127 | ASN | 0 | 0.021 | 0.009 | 18.140 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 128 | LEU | 0 | -0.012 | -0.004 | 21.621 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 129 | PRO | 0 | 0.010 | 0.007 | 22.278 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 130 | VAL | 0 | -0.001 | 0.005 | 18.999 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 131 | THR | 0 | -0.025 | -0.017 | 21.835 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 132 | ALA | 0 | 0.029 | -0.001 | 21.775 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 133 | LEU | 0 | -0.053 | -0.025 | 17.575 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 134 | PRO | 0 | 0.027 | 0.011 | 21.404 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 135 | PRO | 0 | 0.065 | 0.050 | 20.956 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 136 | LEU | 0 | -0.037 | -0.002 | 14.981 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 137 | TRP | 0 | 0.034 | 0.018 | 19.248 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 138 | VAL | 0 | -0.022 | -0.018 | 14.335 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 139 | ARG | 1 | 0.890 | 0.949 | 17.509 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 140 | CYS | 0 | -0.068 | -0.035 | 17.130 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 141 | ASP | -1 | -0.812 | -0.919 | 18.248 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 142 | SER | 0 | -0.039 | -0.013 | 20.343 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 143 | SER | 0 | -0.039 | -0.024 | 19.936 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 144 | ASP | -1 | -0.795 | -0.878 | 20.921 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 145 | PRO | 0 | 0.001 | 0.006 | 22.659 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 146 | GLU | -1 | -0.940 | -0.971 | 25.306 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 147 | GLY | 0 | -0.090 | -0.056 | 25.117 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 148 | THR | 0 | -0.017 | -0.036 | 21.398 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 149 | CYS | 0 | -0.094 | -0.051 | 22.115 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 150 | TRP | 0 | 0.043 | 0.008 | 20.722 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 151 | LEU | 0 | -0.022 | -0.008 | 17.406 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 152 | GLY | 0 | 0.046 | 0.021 | 19.599 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 153 | ALA | 0 | -0.037 | -0.019 | 19.444 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 154 | GLU | -1 | -0.851 | -0.913 | 21.384 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 155 | LEU | 0 | -0.030 | -0.003 | 20.962 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 156 | ILE | 0 | 0.010 | 0.010 | 24.836 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 157 | THR | 0 | -0.022 | -0.025 | 27.224 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 158 | THR | 0 | -0.004 | 0.015 | 29.524 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 159 | ASN | 0 | -0.019 | -0.026 | 32.621 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 160 | ASN | 0 | -0.013 | -0.008 | 28.744 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 161 | SER | 0 | 0.008 | 0.018 | 28.829 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 162 | ILE | 0 | 0.018 | 0.011 | 23.023 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 163 | THR | 0 | 0.016 | -0.019 | 26.523 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 164 | GLY | 0 | 0.008 | 0.018 | 25.635 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 165 | ILE | 0 | -0.017 | -0.009 | 21.079 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 166 | VAL | 0 | -0.004 | 0.013 | 24.440 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 167 | LEU | 0 | -0.017 | -0.016 | 20.399 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 168 | TYR | 0 | -0.064 | -0.045 | 23.369 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 169 | VAL | 0 | 0.013 | -0.007 | 23.086 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 170 | VAL | 0 | 0.022 | 0.019 | 24.395 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 171 | SER | 0 | 0.021 | 0.019 | 25.235 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 172 | CYS | 0 | -0.014 | -0.016 | 27.688 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 173 | LYS | 1 | 0.887 | 0.952 | 28.657 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 174 | ALA | 0 | 0.025 | 0.015 | 32.502 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 175 | ASP | -1 | -0.805 | -0.903 | 34.866 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 176 | LYS | 1 | 0.917 | 0.965 | 38.218 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 177 | ASN | 0 | -0.096 | -0.049 | 41.341 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 178 | TYR | 0 | 0.037 | 0.014 | 40.088 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 179 | SER | 0 | -0.028 | -0.015 | 40.716 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 180 | VAL | 0 | 0.014 | 0.007 | 39.971 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 181 | ASN | 0 | 0.038 | 0.015 | 42.082 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 182 | LEU | 0 | 0.091 | 0.041 | 43.048 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 183 | GLU | -1 | -0.800 | -0.909 | 43.925 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 184 | ASN | 0 | -0.031 | -0.021 | 41.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 185 | LEU | 0 | 0.019 | 0.013 | 37.499 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 186 | LYS | 1 | 0.978 | 1.005 | 39.429 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 187 | ASN | 0 | 0.020 | 0.010 | 41.207 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 188 | LEU | 0 | -0.041 | -0.004 | 34.548 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 189 | HIS | 0 | 0.014 | 0.008 | 35.015 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 190 | LYS | 1 | 0.869 | 0.923 | 37.296 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 191 | LYS | 1 | 0.920 | 0.939 | 38.644 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 192 | ARG | 1 | 0.923 | 0.978 | 28.398 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 193 | HIS | 0 | -0.003 | -0.008 | 31.076 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 194 | HIS | 0 | -0.018 | 0.010 | 35.504 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 195 | LEU | 0 | 0.006 | 0.016 | 37.740 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 196 | SER | 0 | -0.018 | -0.012 | 41.250 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 197 | THR | 0 | -0.010 | -0.009 | 44.559 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 198 | VAL | 0 | 0.024 | -0.002 | 40.871 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 199 | THR | 0 | -0.013 | 0.003 | 42.140 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 200 | SER | 0 | 0.016 | 0.009 | 41.626 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 201 | LYS | 1 | 0.941 | 0.983 | 38.959 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 202 | GLY | 0 | 0.011 | 0.011 | 40.879 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 203 | PHE | 0 | -0.053 | -0.038 | 37.593 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 204 | ALA | 0 | 0.005 | 0.015 | 41.072 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 205 | GLN | 0 | -0.061 | -0.046 | 36.815 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 206 | TYR | 0 | -0.006 | -0.001 | 41.401 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 207 | GLU | -1 | -0.792 | -0.888 | 39.715 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 208 | LEU | 0 | -0.030 | -0.012 | 43.166 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 209 | PHE | 0 | -0.013 | -0.006 | 44.456 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 210 | LYS | 1 | 0.839 | 0.906 | 38.007 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 211 | SER | 0 | -0.009 | 0.002 | 40.704 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 222 | GLN | 0 | 0.035 | 0.019 | 38.147 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 223 | THR | 0 | -0.061 | -0.036 | 39.098 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 224 | ALA | 0 | 0.011 | 0.004 | 38.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 225 | ILE | 0 | -0.003 | 0.004 | 40.513 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 226 | ALA | 0 | 0.006 | 0.009 | 40.178 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 227 | LEU | 0 | -0.001 | 0.004 | 42.277 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 228 | ASP | -1 | -0.762 | -0.866 | 38.480 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 229 | ILE | 0 | -0.013 | -0.015 | 42.022 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 230 | SER | 0 | -0.014 | -0.011 | 41.390 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 231 | TRP | 0 | 0.037 | 0.018 | 43.463 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 232 | SER | 0 | -0.067 | -0.028 | 44.400 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 233 | PRO | 0 | -0.010 | 0.001 | 45.914 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 234 | VAL | 0 | -0.019 | -0.019 | 43.096 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 235 | ASP | -1 | -0.914 | -0.946 | 46.334 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 236 | GLU | -1 | -0.883 | -0.960 | 47.809 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 237 | ILE | 0 | -0.066 | -0.033 | 43.513 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 238 | LEU | 0 | -0.008 | -0.024 | 43.625 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 239 | GLN | 0 | 0.029 | 0.028 | 46.298 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 240 | ILE | 0 | -0.020 | -0.016 | 47.398 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 241 | PRO | 0 | -0.018 | 0.000 | 46.126 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 242 | PRO | 0 | 0.041 | 0.035 | 48.748 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 243 | LEU | 0 | 0.033 | 0.011 | 50.860 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 244 | SER | 0 | -0.040 | -0.006 | 52.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 245 | SER | 0 | -0.037 | -0.043 | 47.071 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 246 | THR | 0 | -0.028 | -0.008 | 44.143 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 247 | ALA | 0 | -0.010 | -0.022 | 44.862 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 248 | THR | 0 | -0.002 | 0.004 | 41.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 249 | LEU | 0 | 0.007 | 0.012 | 43.648 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 250 | ASN | 0 | -0.058 | -0.031 | 38.180 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 251 | ILE | 0 | 0.020 | 0.004 | 40.445 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 252 | LYS | 1 | 0.962 | 0.982 | 33.025 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 264 | HIS | 0 | -0.041 | -0.037 | 49.428 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 265 | LEU | 0 | 0.036 | 0.041 | 47.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 266 | TYR | 0 | 0.064 | 0.015 | 50.569 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 267 | ARG | 1 | 0.919 | 0.936 | 53.410 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 268 | GLU | -1 | -0.901 | -0.953 | 55.141 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 269 | LEU | 0 | 0.003 | 0.008 | 49.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 270 | LYS | 1 | 0.958 | 0.971 | 50.074 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 271 | PHE | 0 | 0.001 | -0.003 | 51.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 272 | LEU | 0 | 0.028 | 0.018 | 51.561 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 273 | LEU | 0 | 0.003 | -0.008 | 46.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 274 | VAL | 0 | 0.000 | 0.022 | 48.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 275 | LEU | 0 | -0.001 | -0.002 | 50.858 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 276 | ALA | 0 | -0.033 | -0.011 | 48.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 277 | ASP | -1 | -0.777 | -0.877 | 44.664 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 278 | GLY | 0 | 0.028 | 0.036 | 47.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 279 | LEU | 0 | -0.054 | -0.021 | 50.084 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 280 | ARG | 1 | 0.745 | 0.856 | 42.531 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 281 | THR | 0 | -0.063 | -0.056 | 43.964 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 282 | GLY | 0 | 0.009 | 0.008 | 46.562 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 283 | VAL | 0 | -0.043 | -0.018 | 47.739 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 284 | THR | 0 | -0.015 | -0.012 | 49.291 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 285 | GLU | -1 | -0.921 | -0.945 | 48.200 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 286 | TRP | 0 | -0.041 | -0.042 | 51.626 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 287 | LEU | 0 | -0.037 | -0.014 | 52.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 288 | GLU | -1 | -0.888 | -0.937 | 56.025 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 289 | PRO | 0 | -0.019 | 0.003 | 58.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 290 | LEU | 0 | 0.001 | -0.022 | 59.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 291 | GLU | -1 | -0.922 | -0.944 | 63.543 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 292 | ALA | 0 | -0.016 | -0.008 | 66.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 293 | LYS | 1 | 0.813 | 0.900 | 69.522 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 294 | SER | 0 | -0.018 | -0.046 | 67.918 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 295 | ALA | 0 | 0.009 | -0.016 | 65.155 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 296 | VAL | 0 | 0.049 | 0.010 | 67.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 297 | GLU | -1 | -0.831 | -0.858 | 70.330 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 298 | LEU | 0 | 0.025 | 0.013 | 67.600 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 299 | VAL | 0 | -0.011 | 0.001 | 68.291 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 300 | GLN | 0 | -0.021 | -0.021 | 71.290 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 301 | GLU | -1 | -0.847 | -0.914 | 74.327 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 302 | PHE | 0 | -0.003 | -0.002 | 71.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 303 | LEU | 0 | -0.007 | -0.016 | 73.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 304 | ASN | 0 | -0.021 | -0.014 | 76.117 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 305 | ASP | -1 | -0.860 | -0.934 | 77.370 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 306 | LEU | 0 | -0.022 | 0.007 | 74.098 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 307 | ASN | 0 | -0.082 | -0.025 | 78.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 308 | LYS | 1 | 0.818 | 0.902 | 81.337 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 309 | LEU | 0 | -0.014 | 0.011 | 81.303 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |