FMODB ID: 82Q2Y
Calculation Name: 3BT3-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3BT3
Chain ID: A
UniProt ID: A9KJQ6
Base Structure: X-ray
Registration Date: 2023-03-14
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 | 131 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1126321.131981 |
---|---|
FMO2-HF: Nuclear repulsion | 1073489.278076 |
FMO2-HF: Total energy | -52831.853905 |
FMO2-MP2: Total energy | -52984.615431 |
3D Structure
Ligand structure
Ligand Interaction
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:134:GLU)
Summations of interaction energy for
fragment #1(A:134:GLU)
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. |
76.902 | 83.241 | 6.77 | -4.221 | -8.887 | -0.021 |
Interaction energy analysis for fragmet #1(A:134:GLU)
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 | 136 | GLY | 0 | -0.003 | 0.011 | 3.771 | -4.560 | -2.302 | -0.020 | -1.074 | -1.162 | 0.003 |
4 | A | 137 | TYR | 0 | -0.005 | -0.001 | 2.679 | -7.646 | -5.937 | 6.172 | -1.989 | -5.893 | -0.018 |
5 | A | 138 | VAL | 0 | 0.009 | 0.004 | 2.785 | 7.717 | 9.759 | 0.616 | -1.047 | -1.611 | -0.006 |
6 | A | 139 | VAL | 0 | 0.020 | 0.011 | 3.906 | -6.915 | -6.585 | 0.002 | -0.111 | -0.221 | 0.000 |
7 | A | 140 | ARG | 1 | 0.913 | 0.955 | 6.076 | -29.175 | -29.175 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 141 | GLU | -1 | -0.803 | -0.902 | 9.425 | 18.764 | 18.764 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 142 | ASN | 0 | -0.075 | -0.058 | 9.904 | 0.726 | 0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 143 | GLY | 0 | 0.043 | 0.049 | 12.037 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 144 | PRO | 0 | -0.001 | 0.000 | 15.738 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 145 | VAL | 0 | 0.006 | 0.003 | 16.786 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 146 | TYR | 0 | -0.024 | -0.029 | 19.417 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 147 | PHE | 0 | -0.037 | -0.014 | 20.936 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 148 | THR | 0 | 0.012 | -0.018 | 25.683 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 149 | LYS | 1 | 0.860 | 0.915 | 29.249 | -9.285 | -9.285 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 150 | ASP | -1 | -0.864 | -0.937 | 32.370 | 8.569 | 8.569 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 151 | MET | 0 | -0.005 | 0.025 | 27.834 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 152 | ASP | -1 | -0.708 | -0.836 | 31.327 | 9.043 | 9.043 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 153 | LYS | 1 | 0.859 | 0.942 | 34.152 | -9.144 | -9.144 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 154 | THR | 0 | -0.048 | -0.041 | 28.906 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 155 | VAL | 0 | 0.001 | -0.012 | 29.339 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 156 | LYS | 1 | 0.923 | 0.967 | 31.615 | -8.666 | -8.666 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 157 | TRP | 0 | 0.030 | 0.026 | 30.054 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 158 | PHE | 0 | -0.016 | -0.024 | 26.456 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 159 | GLU | -1 | -0.914 | -0.951 | 31.399 | 9.607 | 9.607 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 160 | GLU | -1 | -0.982 | -1.005 | 33.578 | 8.106 | 8.106 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 161 | ILE | 0 | -0.062 | -0.024 | 34.618 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 162 | LEU | 0 | -0.049 | -0.038 | 28.919 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 163 | GLY | 0 | -0.022 | 0.006 | 31.754 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 164 | TRP | 0 | -0.075 | -0.038 | 23.422 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 165 | SER | 0 | 0.032 | 0.014 | 28.496 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 166 | GLY | 0 | -0.006 | -0.017 | 28.015 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 167 | ASP | -1 | -0.934 | -0.958 | 27.820 | 10.279 | 10.279 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 168 | ILE | 0 | -0.080 | -0.033 | 27.649 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 169 | VAL | 0 | 0.027 | 0.010 | 24.895 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 170 | ALA | 0 | -0.026 | -0.014 | 27.525 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 171 | ARG | 1 | 0.776 | 0.864 | 29.296 | -8.951 | -8.951 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 172 | ASP | -1 | -0.723 | -0.835 | 32.197 | 9.103 | 9.103 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 173 | ASP | -1 | -0.983 | -1.004 | 33.613 | 8.295 | 8.295 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 174 | GLU | -1 | -0.994 | -0.992 | 36.765 | 7.735 | 7.735 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 175 | GLY | 0 | -0.036 | -0.004 | 36.853 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 176 | PHE | 0 | -0.024 | -0.012 | 33.860 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 177 | GLY | 0 | -0.008 | -0.003 | 30.746 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 178 | ASP | -1 | -0.879 | -0.959 | 27.344 | 10.372 | 10.372 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 179 | TYR | 0 | -0.044 | -0.058 | 20.088 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 180 | GLY | 0 | 0.042 | 0.014 | 24.528 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 181 | CYS | 0 | -0.083 | -0.009 | 22.491 | 0.659 | 0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 182 | VAL | 0 | 0.057 | 0.029 | 24.072 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 183 | PHE | 0 | 0.000 | -0.025 | 22.810 | 0.854 | 0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 184 | ASP | -1 | -0.818 | -0.893 | 23.105 | 13.178 | 13.178 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 185 | TYR | 0 | -0.015 | 0.002 | 20.811 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 186 | PRO | 0 | 0.059 | 0.016 | 26.672 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 187 | SER | 0 | 0.065 | 0.014 | 27.371 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 188 | GLU | -1 | -0.988 | -0.988 | 27.681 | 10.387 | 10.387 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 189 | VAL | 0 | -0.064 | -0.029 | 23.227 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 190 | ALA | 0 | 0.073 | 0.024 | 22.086 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 191 | VAL | 0 | -0.046 | -0.005 | 22.762 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 192 | ALA | 0 | -0.081 | -0.054 | 24.278 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 193 | HIS | -1 | -1.028 | -0.996 | 18.068 | 16.162 | 16.162 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 194 | LEU | 0 | -0.008 | -0.041 | 18.956 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 195 | THR | 0 | 0.097 | 0.047 | 14.685 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 196 | PRO | 0 | -0.162 | -0.111 | 14.069 | 1.450 | 1.450 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 197 | PHE | 0 | 0.096 | 0.119 | 15.954 | -0.831 | -0.831 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 198 | ARG | 1 | 0.801 | 0.897 | 15.940 | -13.872 | -13.872 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 199 | GLY | 0 | 0.057 | 0.045 | 18.005 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 200 | PHE | 0 | -0.070 | -0.038 | 19.466 | 0.826 | 0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 201 | HIS | 0 | 0.022 | 0.024 | 16.165 | -1.237 | -1.237 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 202 | LEU | 0 | -0.041 | -0.029 | 20.882 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 203 | PHE | 0 | 0.032 | 0.002 | 18.826 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 204 | LYS | 1 | 0.859 | 0.914 | 24.583 | -10.155 | -10.155 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 205 | GLY | 0 | -0.042 | -0.029 | 26.897 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 206 | GLU | -1 | -0.924 | -0.960 | 28.363 | 9.378 | 9.378 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 207 | PRO | 0 | 0.037 | 0.033 | 27.782 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 208 | ILE | 0 | -0.013 | -0.005 | 22.846 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 209 | LYS | 1 | 0.962 | 0.986 | 27.063 | -10.246 | -10.246 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 210 | GLY | 0 | 0.033 | 0.014 | 27.533 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 211 | VAL | 0 | -0.045 | -0.032 | 23.134 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 212 | ALA | 0 | 0.006 | 0.007 | 22.960 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 213 | GLY | 0 | 0.040 | 0.019 | 21.486 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 214 | PHE | 0 | -0.064 | -0.031 | 19.110 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 215 | MET | 0 | -0.001 | 0.012 | 20.166 | 0.822 | 0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 216 | MET | 0 | -0.002 | 0.008 | 20.262 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 217 | ILE | 0 | -0.036 | -0.027 | 22.884 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 218 | GLU | -1 | -0.940 | -0.969 | 25.738 | 11.478 | 11.478 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 219 | GLY | 0 | -0.001 | 0.007 | 28.437 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 220 | ILE | 0 | -0.012 | -0.027 | 29.694 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 221 | ASP | -1 | -0.811 | -0.885 | 32.177 | 8.856 | 8.856 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 222 | ALA | 0 | -0.029 | -0.013 | 34.292 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 223 | LEU | 0 | 0.040 | 0.028 | 29.748 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 224 | HIS | 0 | 0.044 | 0.021 | 33.725 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 225 | LYS | 1 | 0.848 | 0.908 | 36.104 | -7.844 | -7.844 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 226 | TYR | 0 | 0.009 | 0.020 | 35.226 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 227 | VAL | 0 | 0.025 | 0.015 | 33.926 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 228 | LYS | 1 | 0.855 | 0.931 | 37.013 | -8.226 | -8.226 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 229 | GLU | -1 | -0.874 | -0.928 | 40.426 | 7.365 | 7.365 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 230 | ASN | 0 | -0.128 | -0.059 | 38.383 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 231 | GLY | 0 | -0.010 | 0.003 | 40.820 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 232 | TRP | 0 | -0.049 | -0.013 | 35.465 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 233 | ASP | -1 | -0.813 | -0.946 | 39.741 | 7.557 | 7.557 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 234 | GLN | 0 | -0.127 | -0.042 | 37.113 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 235 | ILE | 0 | -0.014 | -0.007 | 33.928 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 236 | SER | 0 | -0.026 | -0.002 | 34.162 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 237 | ASP | -1 | -0.895 | -0.956 | 36.137 | 8.147 | 8.147 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 238 | ILE | 0 | -0.027 | -0.017 | 33.469 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 239 | TYR | 0 | -0.052 | -0.020 | 30.483 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 240 | THR | 0 | -0.003 | -0.018 | 32.540 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 241 | GLN | 0 | -0.025 | -0.023 | 28.092 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 242 | PRO | 0 | -0.018 | -0.025 | 29.578 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 243 | TRP | 0 | -0.076 | -0.038 | 23.926 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 244 | GLY | 0 | 0.024 | 0.027 | 26.145 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 245 | ALA | 0 | 0.002 | 0.000 | 26.453 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 246 | ARG | 1 | 0.760 | 0.858 | 28.604 | -9.748 | -9.748 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 247 | GLU | -1 | -0.738 | -0.843 | 27.395 | 12.198 | 12.198 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 248 | CYS | 0 | -0.018 | 0.011 | 29.937 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 249 | SER | 0 | -0.031 | -0.014 | 29.777 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 250 | ILE | 0 | 0.040 | 0.015 | 30.232 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 251 | THR | 0 | 0.007 | 0.010 | 30.759 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 252 | THR | 0 | 0.031 | 0.004 | 29.149 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 253 | THR | 0 | -0.006 | 0.011 | 32.520 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 254 | ASP | -1 | -0.799 | -0.872 | 30.743 | 9.854 | 9.854 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 255 | GLY | 0 | -0.019 | -0.003 | 32.675 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 256 | CYS | 0 | -0.095 | -0.030 | 27.383 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 257 | ILE | 0 | 0.004 | 0.002 | 28.140 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 258 | LEU | 0 | 0.008 | 0.013 | 25.194 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 259 | ARG | 1 | 0.802 | 0.859 | 23.706 | -13.146 | -13.146 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 260 | PHE | 0 | 0.046 | 0.020 | 25.076 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 261 | PHE | 0 | 0.002 | -0.020 | 20.725 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 262 | GLU | -1 | -0.724 | -0.839 | 26.027 | 10.685 | 10.685 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 263 | SER | 0 | -0.013 | -0.005 | 25.307 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 264 | ILE | 0 | -0.028 | -0.011 | 27.348 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |