![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JMJG9
Calculation Name: 1YZ7-A-Xray307
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1YZ7
Chain ID: A
UniProt ID: Q9V0E4
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 178 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1675543.528424 |
---|---|
FMO2-HF: Nuclear repulsion | 1606423.007726 |
FMO2-HF: Total energy | -69120.520698 |
FMO2-MP2: Total energy | -69328.651341 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015093/ligand_interaction/ligand_F015093.png)
Ligand Interaction
![ligand interaction](./Kdata/F015093/ligand_interaction/ligand_interaction_F015093.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:90:ACE )
Summations of interaction energy for
fragment #1(A:90:ACE )
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. |
0.354 | 1.489 | 1.23 | -1.099 | -1.265 | -0.004 |
Interaction energy analysis for fragmet #1(A:90:ACE )
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 | 92 | ALA | 0 | 0.081 | 0.041 | 3.856 | 0.424 | 1.398 | -0.012 | -0.440 | -0.521 | -0.001 |
4 | A | 93 | LYS | 1 | 0.935 | 0.943 | 6.565 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 94 | LEU | 0 | -0.023 | 0.008 | 2.490 | 0.304 | 0.395 | 1.243 | -0.655 | -0.680 | -0.003 |
6 | A | 95 | GLN | 0 | 0.064 | 0.013 | 5.370 | 0.241 | 0.311 | -0.001 | -0.004 | -0.064 | 0.000 |
7 | A | 96 | GLU | -1 | -0.762 | -0.845 | 7.110 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 97 | PHE | 0 | -0.022 | -0.015 | 8.160 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 98 | LYS | 1 | 0.901 | 0.935 | 5.542 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 99 | ARG | 1 | 0.736 | 0.860 | 10.243 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 100 | ALA | 0 | 0.062 | 0.033 | 12.767 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 101 | GLN | 0 | -0.031 | -0.024 | 13.020 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 102 | LYS | 1 | 0.888 | 0.956 | 14.418 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 103 | ALA | 0 | 0.037 | 0.018 | 16.248 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 104 | GLU | -1 | -0.888 | -0.941 | 18.099 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 105 | ASN | 0 | -0.032 | -0.027 | 17.532 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 106 | LEU | 0 | -0.024 | -0.003 | 19.670 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 107 | LEU | 0 | 0.033 | 0.022 | 22.345 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 108 | LYS | 1 | 0.903 | 0.958 | 22.147 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 109 | LEU | 0 | 0.018 | 0.019 | 24.753 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 110 | ALA | 0 | 0.000 | -0.028 | 26.515 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 111 | ALA | 0 | -0.005 | 0.003 | 28.142 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 112 | GLU | -1 | -0.909 | -0.956 | 28.055 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 113 | LYS | 1 | 0.888 | 0.962 | 29.227 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 114 | LEU | 0 | -0.064 | -0.032 | 32.443 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 115 | GLY | 0 | -0.022 | 0.001 | 34.054 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 116 | LYS | 1 | 0.825 | 0.916 | 32.780 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 117 | ASP | -1 | -0.779 | -0.823 | 32.174 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 118 | PHE | 0 | 0.031 | -0.013 | 26.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 119 | GLU | -1 | -0.952 | -0.971 | 28.368 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 120 | THR | 0 | -0.093 | -0.114 | 29.896 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 121 | ALA | 0 | 0.026 | 0.025 | 27.738 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 122 | TRP | 0 | -0.035 | -0.008 | 23.924 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 123 | ARG | 1 | 0.937 | 0.964 | 26.996 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 124 | GLU | -1 | -0.883 | -0.971 | 29.966 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 125 | VAL | 0 | -0.004 | 0.004 | 25.963 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 126 | TRP | 0 | -0.068 | -0.043 | 18.109 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 127 | VAL | 0 | 0.001 | 0.002 | 24.177 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 128 | PRO | 0 | 0.006 | 0.007 | 26.042 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 129 | LEU | 0 | 0.007 | -0.002 | 24.175 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 130 | GLU | -1 | -0.942 | -0.966 | 19.673 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 131 | GLU | -1 | -0.979 | -0.983 | 22.593 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 132 | GLU | -1 | -0.915 | -0.942 | 25.213 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 133 | TRP | 0 | -0.068 | -0.025 | 21.864 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 134 | GLY | 0 | -0.066 | -0.012 | 20.440 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 135 | GLU | -1 | -0.851 | -0.938 | 14.120 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 136 | VAL | 0 | 0.057 | 0.030 | 18.636 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 137 | TYR | 0 | -0.029 | -0.031 | 15.870 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 138 | ALA | 0 | 0.028 | 0.025 | 18.055 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 139 | ALA | 0 | 0.032 | 0.028 | 19.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 140 | PHE | 0 | -0.047 | -0.041 | 20.456 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 141 | GLU | -1 | -0.765 | -0.887 | 16.608 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 142 | ASP | -1 | -0.885 | -0.930 | 21.220 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 143 | ALA | 0 | 0.013 | -0.011 | 24.279 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 144 | ALA | 0 | -0.035 | -0.015 | 23.132 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 145 | LYS | 1 | 0.861 | 0.939 | 24.007 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 146 | ASP | -1 | -0.939 | -0.964 | 25.890 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 147 | GLY | 0 | -0.015 | 0.000 | 28.713 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 148 | ILE | 0 | 0.028 | -0.011 | 28.764 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 149 | ASP | -1 | -0.925 | -0.973 | 30.579 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 150 | VAL | 0 | -0.058 | 0.005 | 27.503 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 151 | LEU | 0 | 0.003 | -0.001 | 26.270 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 152 | LYS | 1 | 0.935 | 0.981 | 30.308 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 153 | GLY | 0 | -0.055 | -0.026 | 34.072 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 154 | HIS | 1 | 0.816 | 0.883 | 30.110 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 155 | VAL | 0 | 0.008 | 0.016 | 29.072 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 156 | PRO | 0 | -0.020 | -0.004 | 32.392 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 157 | ASP | -1 | -0.844 | -0.943 | 34.438 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 158 | GLU | -1 | -0.954 | -0.996 | 35.682 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 159 | TRP | 0 | 0.030 | -0.001 | 29.425 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 160 | LEU | 0 | 0.001 | 0.008 | 31.720 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 161 | PRO | 0 | -0.025 | -0.011 | 32.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 162 | VAL | 0 | 0.036 | 0.019 | 30.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 163 | LEU | 0 | 0.004 | -0.008 | 26.352 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 164 | LYS | 1 | 0.948 | 0.994 | 27.525 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 165 | GLU | -1 | -0.945 | -0.963 | 28.599 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 166 | ILE | 0 | -0.074 | -0.035 | 24.353 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 167 | ILE | 0 | -0.015 | -0.018 | 23.277 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 168 | ASP | -1 | -0.853 | -0.934 | 23.877 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 169 | ASN | 0 | -0.093 | -0.025 | 25.458 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 170 | TYR | 0 | -0.088 | -0.057 | 20.404 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 171 | VAL | 0 | -0.080 | -0.028 | 19.343 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 172 | GLU | -1 | -0.978 | -0.977 | 17.405 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 173 | VAL | 0 | 0.073 | 0.030 | 20.142 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 174 | PRO | 0 | -0.061 | -0.035 | 19.272 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 175 | THR | 0 | 0.002 | 0.016 | 21.482 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 176 | VAL | 0 | -0.049 | -0.010 | 22.733 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 177 | THR | 0 | -0.007 | -0.015 | 25.166 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 178 | ILE | 0 | -0.051 | -0.020 | 27.532 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 179 | ASP | -1 | -0.948 | -0.974 | 30.262 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 180 | ALA | 0 | -0.054 | -0.026 | 33.069 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 181 | GLU | -1 | -0.924 | -0.978 | 36.444 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 182 | PHE | 0 | 0.051 | 0.022 | 39.801 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 183 | GLU | -1 | -0.928 | -0.961 | 43.442 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 184 | ILE | 0 | -0.035 | -0.033 | 45.834 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 185 | THR | 0 | 0.003 | 0.007 | 49.159 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 186 | VAL | 0 | 0.045 | 0.016 | 52.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 187 | PRO | 0 | -0.003 | 0.003 | 55.532 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 188 | LYS | 1 | 0.972 | 0.979 | 58.504 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 189 | PRO | 0 | 0.002 | 0.006 | 58.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 190 | ASN | 0 | 0.016 | 0.006 | 58.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 191 | GLY | 0 | 0.046 | 0.012 | 56.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 192 | VAL | 0 | 0.016 | -0.001 | 51.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 193 | GLU | -1 | -0.933 | -0.975 | 51.778 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 194 | ILE | 0 | 0.041 | 0.024 | 52.747 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 195 | ILE | 0 | -0.018 | -0.004 | 48.187 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 196 | LYS | 1 | 0.938 | 0.977 | 47.860 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 197 | GLU | -1 | -0.915 | -0.953 | 48.152 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 198 | ALA | 0 | -0.020 | -0.002 | 49.539 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 199 | LEU | 0 | -0.015 | -0.006 | 44.012 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 200 | ILE | 0 | -0.049 | -0.020 | 44.523 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 201 | ARG | 1 | 0.942 | 0.968 | 45.223 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 202 | ALA | 0 | 0.047 | 0.029 | 44.184 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 203 | ARG | 1 | 0.859 | 0.930 | 39.732 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 204 | ASP | -1 | -0.879 | -0.948 | 40.965 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 205 | ARG | 1 | 0.824 | 0.922 | 42.353 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 206 | ALA | 0 | 0.043 | 0.004 | 39.051 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 207 | ASN | 0 | 0.061 | 0.042 | 36.984 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 208 | LYS | 1 | 0.880 | 0.968 | 38.277 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 209 | GLU | -1 | -0.928 | -0.966 | 36.243 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 210 | LYS | 1 | 0.941 | 0.945 | 34.727 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 211 | ASP | -1 | -0.864 | -0.936 | 30.250 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 212 | VAL | 0 | -0.050 | -0.003 | 31.043 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 213 | GLU | -1 | -0.962 | -0.974 | 30.125 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 214 | VAL | 0 | -0.030 | -0.024 | 33.201 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 215 | LYS | 1 | 0.948 | 0.967 | 33.168 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 216 | PHE | 0 | 0.015 | 0.006 | 36.873 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 217 | THR | 0 | -0.034 | -0.019 | 36.752 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 218 | TYR | 0 | 0.008 | 0.020 | 39.487 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 219 | LEU | 0 | -0.032 | -0.023 | 38.533 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 220 | GLY | 0 | -0.012 | -0.001 | 42.483 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 221 | ALA | 0 | -0.046 | -0.005 | 46.227 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 222 | PRO | 0 | 0.019 | -0.006 | 47.872 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 223 | ARG | 1 | 0.957 | 0.979 | 39.827 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 224 | TYR | 0 | -0.028 | -0.016 | 42.476 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 225 | ARG | 1 | 0.843 | 0.891 | 31.054 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 226 | ILE | 0 | -0.030 | -0.013 | 36.765 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 227 | ASP | -1 | -0.806 | -0.871 | 32.036 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 228 | ILE | 0 | 0.018 | -0.005 | 32.298 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 229 | THR | 0 | 0.025 | 0.024 | 27.338 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 230 | ALA | 0 | 0.022 | 0.010 | 28.448 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 231 | PRO | 0 | 0.059 | 0.028 | 26.579 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 232 | ASP | -1 | -0.862 | -0.929 | 25.445 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 233 | TYR | 0 | 0.009 | -0.025 | 23.447 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 234 | TYR | 0 | -0.074 | -0.034 | 28.813 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 235 | LYS | 1 | 0.944 | 0.971 | 31.117 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 236 | ALA | 0 | 0.030 | 0.006 | 30.424 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 237 | GLU | -1 | -0.828 | -0.904 | 32.427 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 238 | GLU | -1 | -0.851 | -0.900 | 34.684 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 239 | VAL | 0 | -0.037 | -0.006 | 34.743 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 240 | LEU | 0 | -0.028 | -0.025 | 35.996 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 241 | GLU | -1 | -0.916 | -0.948 | 38.051 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 242 | SER | 0 | 0.004 | 0.009 | 40.417 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 243 | ILE | 0 | -0.024 | -0.024 | 38.672 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 244 | ALA | 0 | -0.029 | -0.029 | 42.070 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 245 | GLU | -1 | -0.907 | -0.956 | 43.722 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 246 | GLU | -1 | -0.962 | -0.986 | 45.878 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 247 | ILE | 0 | 0.004 | -0.004 | 43.772 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 248 | LEU | 0 | -0.028 | -0.022 | 46.385 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 249 | ARG | 1 | 0.939 | 0.985 | 48.812 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 250 | VAL | 0 | 0.028 | 0.008 | 50.571 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 251 | ILE | 0 | -0.040 | -0.006 | 49.969 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 252 | LYS | 1 | 0.901 | 0.954 | 51.347 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 253 | GLU | -1 | -0.956 | -0.950 | 55.271 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 254 | ALA | 0 | -0.093 | -0.044 | 56.007 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 255 | GLY | 0 | -0.029 | -0.023 | 57.854 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 256 | GLY | 0 | -0.043 | -0.029 | 55.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 257 | GLU | -1 | -0.966 | -0.989 | 52.257 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 258 | ALA | 0 | -0.024 | -0.009 | 47.848 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 259 | THR | 0 | 0.039 | 0.012 | 45.680 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 260 | LEU | 0 | 0.009 | 0.019 | 39.603 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 261 | LEU | 0 | -0.019 | 0.001 | 41.133 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 262 | ARG | 1 | 0.862 | 0.895 | 33.318 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 263 | LYS | 1 | 0.940 | 0.967 | 33.080 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 264 | GLU | -1 | -0.864 | -0.929 | 34.082 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 265 | LYS | 1 | 0.932 | 0.952 | 28.910 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 266 | ARG | 1 | 0.909 | 0.939 | 26.335 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 267 | NME | 0 | 0.041 | 0.059 | 32.085 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |