![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 66KKZ
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 | 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 | 265 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2966230.676788 |
---|---|
FMO2-HF: Nuclear repulsion | 2862577.610841 |
FMO2-HF: Total energy | -103653.065947 |
FMO2-MP2: Total energy | -103957.706131 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F021037/ligand_interaction/ligand_F021037.png)
Ligand Interaction
![ligand interaction](./Kdata/F021037/ligand_interaction/ligand_interaction_F021037.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. |
-4.102 | -0.59 | 0.512 | -1.815 | -2.209 | -0.007 |
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 | 0.000 | -0.007 | 3.065 | -1.460 | 0.353 | 0.093 | -0.786 | -1.120 | 0.005 |
4 | A | -1 | GLY | 0 | -0.030 | -0.009 | 4.349 | -0.441 | -0.401 | -0.001 | -0.024 | -0.015 | 0.000 |
5 | A | 0 | SER | 0 | -0.032 | -0.007 | 6.299 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 1 | MET | 0 | 0.051 | 0.009 | 8.062 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 2 | TRP | 0 | 0.007 | -0.009 | 7.431 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 3 | GLU | -1 | -0.903 | -0.917 | 6.873 | 0.749 | 0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 4 | ARG | 1 | 0.959 | 0.960 | 7.910 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 5 | LEU | 0 | 0.008 | 0.011 | 10.811 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 6 | ASN | 0 | -0.012 | -0.017 | 7.110 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 7 | CYS | 0 | -0.021 | 0.014 | 7.973 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 8 | ALA | 0 | 0.048 | 0.024 | 5.823 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 9 | ALA | 0 | 0.001 | -0.009 | 7.077 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 10 | GLU | -1 | -0.730 | -0.849 | 10.442 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 11 | ASP | -1 | -0.839 | -0.924 | 7.997 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 12 | PHE | 0 | -0.065 | -0.023 | 9.167 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 13 | TYR | 0 | 0.041 | 0.012 | 10.519 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 14 | SER | 0 | 0.029 | 0.017 | 13.208 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 15 | ARG | 1 | 0.889 | 0.940 | 9.467 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 16 | LEU | 0 | -0.002 | -0.008 | 13.624 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 17 | LEU | 0 | 0.010 | 0.013 | 15.862 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 18 | GLN | 0 | -0.013 | -0.003 | 15.270 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 19 | LYS | 1 | 0.920 | 0.971 | 16.000 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 20 | PHE | 0 | 0.063 | 0.040 | 19.988 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 21 | ASN | 0 | -0.006 | -0.019 | 21.883 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 22 | GLU | -1 | -0.979 | -0.976 | 20.993 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 23 | GLU | -1 | -0.788 | -0.934 | 22.972 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 24 | LYS | 1 | 0.765 | 0.928 | 25.317 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 25 | LYS | 1 | 0.868 | 0.909 | 27.503 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 26 | GLY | 0 | 0.036 | 0.040 | 26.903 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 27 | ILE | 0 | 0.010 | -0.010 | 25.767 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 28 | ARG | 1 | 0.852 | 0.906 | 17.722 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 29 | LYS | 1 | 0.931 | 0.985 | 22.084 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 30 | ASP | -1 | -0.800 | -0.897 | 17.833 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 31 | PRO | 0 | -0.035 | -0.002 | 16.954 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 32 | PHE | 0 | 0.010 | 0.003 | 11.753 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 33 | LEU | 0 | 0.053 | 0.012 | 10.631 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 34 | TYR | 0 | -0.068 | -0.030 | 5.607 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 35 | GLU | -1 | -0.867 | -0.960 | 2.677 | -1.288 | 0.371 | 0.420 | -1.005 | -1.074 | -0.012 |
41 | A | 36 | ALA | 0 | -0.009 | 0.013 | 6.299 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 37 | ASP | -1 | -0.856 | -0.938 | 8.206 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 38 | VAL | 0 | 0.009 | 0.011 | 8.331 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 39 | GLN | 0 | -0.013 | -0.010 | 10.231 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 40 | VAL | 0 | 0.004 | -0.011 | 12.252 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 41 | GLN | 0 | 0.018 | 0.015 | 15.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 42 | LEU | 0 | -0.037 | -0.015 | 18.814 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 43 | ILE | 0 | 0.000 | 0.006 | 21.339 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 44 | SER | 0 | 0.011 | -0.012 | 24.750 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 45 | LYS | 1 | 0.887 | 0.927 | 27.751 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 46 | GLY | 0 | 0.092 | 0.051 | 31.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 47 | GLN | 0 | -0.052 | 0.004 | 26.295 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 48 | PRO | 0 | 0.001 | -0.016 | 28.816 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 49 | ASN | 0 | 0.091 | 0.055 | 26.628 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 50 | PRO | 0 | -0.033 | -0.028 | 23.698 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 51 | LEU | 0 | 0.029 | 0.017 | 23.500 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 52 | LYS | 1 | 0.889 | 0.950 | 27.303 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 53 | ASN | 0 | -0.067 | -0.023 | 28.697 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 54 | ILE | 0 | -0.042 | -0.019 | 26.662 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 55 | LEU | 0 | 0.009 | 0.025 | 27.342 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 56 | ASN | 0 | 0.014 | -0.020 | 31.745 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 57 | GLU | -1 | -0.898 | -0.929 | 30.851 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 58 | ASN | 0 | -0.049 | -0.041 | 30.730 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 59 | ASP | -1 | -0.869 | -0.918 | 28.050 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 60 | ILE | 0 | -0.039 | -0.035 | 25.326 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 61 | VAL | 0 | -0.004 | -0.002 | 22.264 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 62 | PHE | 0 | -0.005 | -0.011 | 17.638 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 63 | ILE | 0 | -0.029 | -0.013 | 18.959 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 64 | VAL | 0 | -0.016 | -0.011 | 12.514 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 65 | GLU | -1 | -0.914 | -0.974 | 14.675 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 66 | LYS | 1 | 0.919 | 0.966 | 13.168 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 67 | VAL | 0 | -0.044 | -0.017 | 12.362 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 68 | PRO | 0 | -0.007 | 0.003 | 14.935 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 97 | GLY | 0 | 0.025 | 0.013 | 25.137 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 98 | PRO | 0 | -0.040 | -0.034 | 21.161 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 99 | LEU | 0 | 0.006 | 0.012 | 17.725 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 100 | ALA | 0 | -0.006 | -0.005 | 17.632 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 101 | LEU | 0 | -0.016 | -0.003 | 11.299 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 102 | PRO | 0 | 0.074 | 0.031 | 12.625 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 103 | VAL | 0 | 0.012 | 0.013 | 14.409 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 104 | GLY | 0 | -0.001 | -0.003 | 14.261 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 105 | LYS | 1 | 0.914 | 0.960 | 5.601 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 106 | ALA | 0 | 0.053 | 0.025 | 11.107 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 107 | ARG | 1 | 0.975 | 0.984 | 13.632 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 108 | GLN | 0 | 0.037 | 0.024 | 7.217 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 109 | LEU | 0 | -0.020 | 0.004 | 8.063 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 110 | ILE | 0 | 0.011 | 0.010 | 11.347 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 111 | GLY | 0 | 0.012 | 0.015 | 13.737 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 112 | LEU | 0 | 0.008 | -0.009 | 7.522 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 113 | TYR | 0 | -0.035 | -0.028 | 12.112 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 114 | THR | 0 | -0.005 | -0.005 | 14.919 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 115 | MET | 0 | -0.052 | -0.040 | 12.816 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 116 | ALA | 0 | -0.002 | 0.001 | 13.707 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 117 | HIS | 1 | 0.831 | 0.905 | 15.505 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 118 | ASN | 0 | -0.009 | 0.009 | 18.678 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 119 | PRO | 0 | 0.032 | 0.020 | 20.250 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 120 | ASN | 0 | -0.048 | -0.040 | 22.440 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 121 | MET | 0 | -0.058 | -0.011 | 13.123 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 122 | THR | 0 | -0.005 | -0.005 | 17.894 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 123 | HIS | 0 | 0.021 | 0.023 | 16.578 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 124 | LEU | 0 | -0.060 | -0.057 | 13.780 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 125 | LYS | 1 | 0.877 | 0.932 | 11.341 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 126 | ILE | 0 | -0.048 | -0.017 | 15.053 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 127 | ASN | 0 | 0.019 | 0.008 | 18.136 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 128 | LEU | 0 | -0.012 | -0.008 | 21.620 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 129 | PRO | 0 | 0.006 | 0.003 | 22.270 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 130 | VAL | 0 | -0.007 | 0.006 | 19.234 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 131 | THR | 0 | -0.034 | -0.024 | 21.825 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 132 | ALA | 0 | 0.037 | 0.002 | 21.763 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 133 | LEU | 0 | -0.069 | -0.036 | 17.583 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 134 | PRO | 0 | 0.027 | 0.014 | 21.614 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 135 | PRO | 0 | 0.086 | 0.063 | 20.942 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 136 | LEU | 0 | -0.029 | -0.002 | 14.440 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 137 | TRP | 0 | 0.035 | 0.020 | 18.980 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 138 | VAL | 0 | -0.022 | -0.021 | 14.079 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 139 | ARG | 1 | 0.960 | 0.996 | 17.260 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 140 | CYS | 0 | -0.070 | -0.031 | 16.936 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 141 | ASP | -1 | -0.812 | -0.918 | 18.222 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 142 | SER | 0 | -0.035 | -0.009 | 20.203 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 143 | SER | 0 | -0.056 | -0.037 | 19.996 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 144 | ASP | -1 | -0.842 | -0.907 | 20.867 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 145 | PRO | 0 | 0.012 | 0.004 | 22.691 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 146 | GLU | -1 | -0.975 | -0.991 | 25.388 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 147 | GLY | 0 | -0.090 | -0.044 | 24.978 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 148 | THR | 0 | -0.005 | -0.018 | 21.268 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 149 | CYS | 0 | -0.038 | -0.026 | 21.928 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 150 | TRP | 0 | 0.006 | -0.003 | 20.269 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 151 | LEU | 0 | -0.008 | -0.005 | 17.230 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 152 | GLY | 0 | 0.043 | 0.020 | 19.328 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 153 | ALA | 0 | -0.039 | -0.020 | 19.194 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 154 | GLU | -1 | -0.864 | -0.934 | 21.099 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 155 | LEU | 0 | -0.032 | 0.000 | 21.142 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 156 | ILE | 0 | 0.025 | 0.021 | 24.818 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 157 | THR | 0 | -0.027 | -0.026 | 27.052 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 158 | THR | 0 | -0.007 | 0.014 | 29.507 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 159 | ASN | 0 | -0.021 | -0.026 | 32.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 160 | ASN | 0 | -0.015 | -0.011 | 28.653 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 161 | SER | 0 | 0.004 | 0.015 | 28.815 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 162 | ILE | 0 | 0.040 | 0.020 | 23.099 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 163 | THR | 0 | 0.006 | -0.027 | 26.524 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 164 | GLY | 0 | 0.011 | 0.017 | 25.607 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 165 | ILE | 0 | -0.006 | -0.005 | 21.068 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 166 | VAL | 0 | -0.020 | 0.008 | 24.420 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 167 | LEU | 0 | -0.010 | -0.013 | 20.395 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 168 | TYR | 0 | -0.056 | -0.024 | 23.099 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 169 | VAL | 0 | 0.017 | -0.005 | 22.816 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 170 | VAL | 0 | 0.006 | 0.013 | 24.156 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 171 | SER | 0 | 0.040 | 0.026 | 25.013 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 172 | CYS | 0 | -0.014 | -0.018 | 27.476 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 173 | LYS | 1 | 0.942 | 0.973 | 29.443 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 174 | ALA | 0 | 0.028 | 0.014 | 32.328 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 175 | ASP | -1 | -0.842 | -0.921 | 34.709 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 176 | LYS | 1 | 0.923 | 0.974 | 38.068 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 177 | ASN | 0 | -0.079 | -0.047 | 41.151 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 178 | TYR | 0 | 0.038 | 0.014 | 39.945 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 179 | SER | 0 | -0.009 | -0.008 | 40.524 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 180 | VAL | 0 | 0.005 | 0.010 | 39.669 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 181 | ASN | 0 | 0.041 | 0.008 | 41.860 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 182 | LEU | 0 | 0.078 | 0.031 | 42.805 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 183 | GLU | -1 | -0.864 | -0.927 | 43.667 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 184 | ASN | 0 | -0.042 | -0.024 | 41.278 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 185 | LEU | 0 | 0.003 | 0.002 | 37.424 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 186 | LYS | 1 | 0.995 | 1.008 | 39.206 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 187 | ASN | 0 | -0.006 | -0.010 | 41.035 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 188 | LEU | 0 | -0.058 | -0.014 | 34.479 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 189 | HIS | 0 | 0.013 | 0.004 | 34.493 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 190 | LYS | 1 | 0.952 | 0.971 | 37.194 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 191 | LYS | 1 | 0.921 | 0.944 | 38.525 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 192 | ARG | 1 | 0.921 | 0.975 | 28.489 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 193 | HIS | 0 | -0.004 | -0.008 | 30.800 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 194 | HIS | 0 | -0.013 | 0.014 | 35.375 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 195 | LEU | 0 | 0.028 | 0.021 | 37.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 196 | SER | 0 | -0.009 | -0.004 | 41.211 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 197 | THR | 0 | -0.005 | -0.010 | 44.450 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 198 | VAL | 0 | 0.014 | 0.000 | 40.449 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 199 | THR | 0 | 0.000 | 0.007 | 41.873 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 200 | SER | 0 | 0.019 | 0.014 | 41.344 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 201 | LYS | 1 | 0.993 | 1.027 | 38.442 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 202 | GLY | 0 | 0.014 | 0.013 | 40.606 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 203 | PHE | 0 | -0.028 | -0.028 | 37.563 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 204 | ALA | 0 | 0.000 | 0.011 | 40.814 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 205 | GLN | 0 | -0.055 | -0.037 | 36.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 206 | TYR | 0 | -0.013 | -0.005 | 41.172 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 207 | GLU | -1 | -0.909 | -0.962 | 40.323 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 208 | LEU | 0 | -0.034 | -0.016 | 42.969 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 209 | PHE | 0 | -0.005 | -0.003 | 44.265 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 210 | LYS | 1 | 0.978 | 0.999 | 37.184 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 211 | SER | 0 | 0.008 | 0.007 | 40.263 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 222 | GLN | 0 | 0.003 | -0.009 | 37.873 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 223 | THR | 0 | -0.061 | -0.031 | 38.944 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 224 | ALA | 0 | 0.006 | 0.006 | 38.439 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 225 | ILE | 0 | -0.001 | 0.005 | 40.322 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 226 | ALA | 0 | 0.012 | 0.013 | 40.006 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 227 | LEU | 0 | -0.004 | 0.001 | 42.066 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 228 | ASP | -1 | -0.770 | -0.860 | 38.283 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 229 | ILE | 0 | -0.008 | -0.014 | 41.779 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 230 | SER | 0 | -0.032 | -0.024 | 41.070 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 231 | TRP | 0 | 0.022 | 0.020 | 43.195 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 232 | SER | 0 | -0.105 | -0.078 | 44.122 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 233 | PRO | 0 | -0.009 | 0.003 | 45.632 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 234 | VAL | 0 | -0.032 | -0.030 | 42.825 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 235 | ASP | -1 | -0.948 | -0.975 | 46.062 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 236 | GLU | -1 | -0.902 | -0.960 | 47.604 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 237 | ILE | 0 | -0.041 | -0.030 | 43.590 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 238 | LEU | 0 | -0.027 | -0.027 | 43.763 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 239 | GLN | 0 | 0.084 | 0.056 | 46.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 240 | ILE | 0 | -0.013 | -0.007 | 47.152 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 241 | PRO | 0 | -0.023 | -0.004 | 45.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 242 | PRO | 0 | 0.037 | 0.035 | 48.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 243 | LEU | 0 | 0.037 | 0.012 | 50.597 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 244 | SER | 0 | -0.033 | -0.005 | 51.231 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 245 | SER | 0 | -0.069 | -0.057 | 46.801 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 246 | THR | 0 | -0.004 | 0.002 | 43.587 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 247 | ALA | 0 | -0.005 | -0.019 | 44.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 248 | THR | 0 | -0.016 | -0.005 | 41.267 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 249 | LEU | 0 | 0.032 | 0.025 | 43.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 250 | ASN | 0 | -0.066 | -0.039 | 37.540 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 251 | ILE | 0 | 0.021 | 0.005 | 40.244 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 252 | LYS | 1 | 0.952 | 0.975 | 32.834 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 264 | HIS | 0 | -0.027 | -0.030 | 49.304 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 265 | LEU | 0 | 0.024 | 0.043 | 47.111 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 266 | TYR | 0 | 0.050 | 0.010 | 50.465 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 267 | ARG | 1 | 0.954 | 0.941 | 53.311 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 268 | GLU | -1 | -0.906 | -0.950 | 55.054 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 269 | LEU | 0 | 0.008 | 0.007 | 49.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 270 | LYS | 1 | 0.958 | 0.966 | 50.182 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 271 | PHE | 0 | 0.008 | 0.005 | 51.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 272 | LEU | 0 | 0.017 | 0.013 | 51.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 273 | LEU | 0 | -0.002 | -0.013 | 46.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 274 | VAL | 0 | 0.017 | 0.034 | 48.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 275 | LEU | 0 | -0.001 | -0.005 | 50.811 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 276 | ALA | 0 | -0.033 | -0.011 | 48.206 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 277 | ASP | -1 | -0.841 | -0.936 | 45.662 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 278 | GLY | 0 | 0.020 | 0.028 | 47.362 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 279 | LEU | 0 | -0.043 | -0.019 | 50.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 280 | ARG | 1 | 0.813 | 0.925 | 42.173 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 281 | THR | 0 | -0.073 | -0.062 | 43.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 282 | GLY | 0 | 0.015 | 0.011 | 46.550 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 283 | VAL | 0 | -0.041 | -0.016 | 47.499 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 284 | THR | 0 | -0.021 | -0.018 | 49.275 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 285 | GLU | -1 | -0.930 | -0.950 | 47.863 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 286 | TRP | 0 | -0.037 | -0.034 | 51.602 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 287 | LEU | 0 | -0.040 | -0.015 | 52.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 288 | GLU | -1 | -0.900 | -0.942 | 55.983 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 289 | PRO | 0 | -0.035 | -0.006 | 58.823 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 290 | LEU | 0 | 0.015 | -0.013 | 59.925 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 291 | GLU | -1 | -0.948 | -0.954 | 63.481 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 292 | ALA | 0 | -0.023 | -0.016 | 66.873 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 293 | LYS | 1 | 0.914 | 0.971 | 69.475 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 294 | SER | 0 | -0.001 | 0.006 | 67.881 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 295 | ALA | 0 | 0.037 | -0.003 | 65.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 296 | VAL | 0 | 0.047 | 0.014 | 67.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 297 | GLU | -1 | -0.886 | -0.933 | 70.286 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 298 | LEU | 0 | 0.033 | 0.015 | 67.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 299 | VAL | 0 | -0.001 | 0.008 | 68.179 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 300 | GLN | 0 | -0.017 | -0.011 | 71.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 301 | GLU | -1 | -0.911 | -0.969 | 74.371 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 302 | PHE | 0 | -0.003 | 0.003 | 70.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 303 | LEU | 0 | -0.011 | -0.023 | 73.335 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 304 | ASN | 0 | -0.027 | -0.023 | 76.041 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 305 | ASP | -1 | -0.872 | -0.941 | 77.206 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 306 | LEU | 0 | -0.021 | 0.007 | 74.142 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 307 | ASN | 0 | -0.074 | -0.022 | 78.637 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 308 | LYS | 1 | 0.820 | 0.909 | 80.832 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 309 | LEU | 0 | -0.024 | 0.002 | 81.120 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |