FMODB ID: N1L1Q
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 | OptAll |
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 | -1127012.688401 |
---|---|
FMO2-HF: Nuclear repulsion | 1074179.591338 |
FMO2-HF: Total energy | -52833.097063 |
FMO2-MP2: Total energy | -52985.786577 |
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. |
59.58 | 71.626 | 7.164 | -7.477 | -11.732 | 0.023 |
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 | -0.017 | 0.002 | 3.843 | -2.916 | -0.778 | -0.012 | -1.094 | -1.032 | 0.003 |
4 | A | 137 | TYR | 0 | 0.008 | 0.008 | 2.612 | -7.295 | -4.925 | 4.469 | -1.685 | -5.154 | -0.015 |
5 | A | 138 | VAL | 0 | -0.008 | -0.007 | 2.704 | 0.055 | 4.242 | 2.106 | -2.988 | -3.304 | 0.011 |
6 | A | 139 | VAL | 0 | 0.026 | 0.023 | 2.667 | -17.614 | -14.350 | 0.602 | -1.696 | -2.170 | 0.024 |
7 | A | 140 | ARG | 1 | 0.873 | 0.929 | 4.697 | -36.029 | -35.942 | -0.001 | -0.014 | -0.072 | 0.000 |
8 | A | 141 | GLU | -1 | -0.741 | -0.865 | 8.306 | 19.952 | 19.952 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 142 | ASN | 0 | -0.058 | -0.050 | 8.845 | 2.044 | 2.044 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 143 | GLY | 0 | 0.041 | 0.045 | 10.933 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 144 | PRO | 0 | -0.010 | 0.000 | 14.724 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 145 | VAL | 0 | 0.004 | 0.007 | 16.517 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 146 | TYR | 0 | -0.032 | -0.041 | 19.093 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 147 | PHE | 0 | -0.019 | -0.004 | 20.603 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 148 | THR | 0 | 0.001 | -0.010 | 25.592 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 149 | LYS | 1 | 0.879 | 0.922 | 29.284 | -9.447 | -9.447 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 150 | ASP | -1 | -0.838 | -0.922 | 32.437 | 8.780 | 8.780 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 151 | MET | 0 | 0.006 | 0.016 | 27.447 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 152 | ASP | -1 | -0.745 | -0.850 | 30.887 | 9.334 | 9.334 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 153 | LYS | 1 | 0.846 | 0.925 | 33.572 | -9.386 | -9.386 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 154 | THR | 0 | -0.059 | -0.046 | 28.158 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 155 | VAL | 0 | -0.012 | -0.008 | 28.464 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 156 | LYS | 1 | 0.938 | 0.970 | 30.553 | -8.935 | -8.935 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 157 | TRP | 0 | 0.034 | 0.013 | 29.072 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 158 | PHE | 0 | -0.004 | -0.017 | 25.648 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 159 | GLU | -1 | -0.902 | -0.954 | 30.387 | 9.771 | 9.771 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 160 | GLU | -1 | -0.976 | -0.991 | 32.442 | 8.360 | 8.360 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 161 | ILE | 0 | -0.052 | -0.029 | 33.841 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 162 | LEU | 0 | -0.051 | -0.037 | 28.042 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 163 | GLY | 0 | -0.017 | 0.010 | 30.683 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 164 | TRP | 0 | -0.080 | -0.038 | 22.613 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 165 | SER | 0 | 0.031 | 0.001 | 27.155 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 166 | GLY | 0 | -0.005 | -0.024 | 26.670 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 167 | ASP | -1 | -0.900 | -0.936 | 26.476 | 10.818 | 10.818 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 168 | ILE | 0 | -0.107 | -0.056 | 27.099 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 169 | VAL | 0 | 0.035 | 0.022 | 24.289 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 170 | ALA | 0 | -0.031 | -0.015 | 26.813 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 171 | ARG | 1 | 0.794 | 0.870 | 28.568 | -9.320 | -9.320 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 172 | ASP | -1 | -0.727 | -0.837 | 31.526 | 9.257 | 9.257 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 173 | ASP | -1 | -0.976 | -0.999 | 33.446 | 8.447 | 8.447 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 174 | GLU | -1 | -0.988 | -0.987 | 36.721 | 7.859 | 7.859 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 175 | GLY | 0 | -0.018 | 0.000 | 36.363 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 176 | PHE | 0 | -0.046 | -0.020 | 33.645 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 177 | GLY | 0 | 0.002 | -0.001 | 30.180 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 178 | ASP | -1 | -0.862 | -0.933 | 27.003 | 10.596 | 10.596 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 179 | TYR | 0 | -0.028 | -0.046 | 19.564 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 180 | GLY | 0 | 0.020 | 0.011 | 23.971 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 181 | CYS | 0 | -0.075 | -0.013 | 21.693 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 182 | VAL | 0 | 0.065 | 0.030 | 23.204 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 183 | PHE | 0 | -0.020 | -0.030 | 21.902 | 0.866 | 0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 184 | ASP | -1 | -0.809 | -0.884 | 21.943 | 13.884 | 13.884 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 185 | TYR | 0 | -0.008 | 0.000 | 20.006 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 186 | PRO | 0 | 0.047 | 0.028 | 25.947 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 187 | SER | 0 | 0.055 | 0.012 | 26.761 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 188 | GLU | -1 | -0.920 | -0.960 | 27.126 | 10.747 | 10.747 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 189 | VAL | 0 | -0.074 | -0.032 | 22.234 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 190 | ALA | 0 | 0.029 | 0.012 | 21.075 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 191 | VAL | 0 | -0.037 | -0.009 | 21.929 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 192 | ALA | 0 | -0.056 | -0.017 | 24.042 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 193 | HIS | -1 | -0.851 | -0.916 | 16.743 | 17.174 | 17.174 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 194 | LEU | 0 | -0.049 | -0.021 | 17.754 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 195 | THR | 0 | -0.028 | -0.040 | 14.767 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 196 | PRO | 0 | -0.156 | -0.096 | 12.706 | 1.688 | 1.688 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 197 | PHE | 0 | 0.031 | 0.047 | 14.966 | -0.826 | -0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 198 | ARG | 1 | 0.782 | 0.870 | 14.835 | -14.321 | -14.321 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 199 | GLY | 0 | 0.042 | 0.036 | 17.018 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 200 | PHE | 0 | -0.060 | -0.032 | 18.496 | 0.924 | 0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 201 | HIS | 0 | 0.040 | 0.030 | 15.499 | -1.466 | -1.466 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 202 | LEU | 0 | -0.049 | -0.025 | 20.224 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 203 | PHE | 0 | 0.026 | -0.005 | 18.648 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 204 | LYS | 1 | 0.801 | 0.874 | 24.549 | -10.433 | -10.433 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 205 | GLY | 0 | -0.047 | -0.033 | 26.606 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 206 | GLU | -1 | -0.879 | -0.930 | 27.976 | 9.491 | 9.491 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 207 | PRO | 0 | 0.031 | 0.024 | 27.566 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 208 | ILE | 0 | 0.013 | -0.002 | 22.538 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 209 | LYS | 1 | 0.877 | 0.940 | 26.630 | -10.392 | -10.392 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 210 | GLY | 0 | 0.022 | 0.000 | 27.050 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 211 | VAL | 0 | -0.046 | -0.019 | 23.021 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 212 | ALA | 0 | 0.007 | 0.016 | 22.908 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 213 | GLY | 0 | 0.036 | 0.012 | 20.806 | 0.704 | 0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 214 | PHE | 0 | -0.062 | -0.032 | 19.414 | -0.787 | -0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 215 | MET | 0 | -0.011 | 0.013 | 19.850 | 0.908 | 0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 216 | MET | 0 | -0.014 | 0.001 | 20.291 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 217 | ILE | 0 | -0.028 | -0.021 | 22.235 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 218 | GLU | -1 | -0.937 | -0.972 | 25.004 | 11.566 | 11.566 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 219 | GLY | 0 | 0.009 | 0.013 | 27.962 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 220 | ILE | 0 | -0.015 | -0.026 | 28.978 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 221 | ASP | -1 | -0.804 | -0.889 | 31.533 | 9.040 | 9.040 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 222 | ALA | 0 | -0.031 | -0.012 | 33.696 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 223 | LEU | 0 | 0.043 | 0.038 | 28.971 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 224 | HIS | 0 | 0.029 | 0.021 | 32.979 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 225 | LYS | 1 | 0.775 | 0.865 | 35.453 | -7.983 | -7.983 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 226 | TYR | 0 | 0.008 | 0.015 | 34.603 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 227 | VAL | 0 | 0.008 | 0.013 | 33.110 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 228 | LYS | 1 | 0.839 | 0.925 | 36.253 | -8.417 | -8.417 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 229 | GLU | -1 | -0.851 | -0.910 | 39.781 | 7.534 | 7.534 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 230 | ASN | 0 | -0.094 | -0.041 | 37.825 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 231 | GLY | 0 | -0.008 | 0.005 | 40.056 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 232 | TRP | 0 | -0.050 | -0.021 | 34.614 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 233 | ASP | -1 | -0.804 | -0.939 | 38.518 | 7.760 | 7.760 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 234 | GLN | 0 | -0.116 | -0.035 | 36.333 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 235 | ILE | 0 | -0.011 | -0.014 | 33.175 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 236 | SER | 0 | -0.022 | -0.011 | 33.892 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 237 | ASP | -1 | -0.879 | -0.954 | 35.605 | 8.316 | 8.316 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 238 | ILE | 0 | -0.040 | -0.009 | 33.201 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 239 | TYR | 0 | -0.061 | -0.041 | 29.806 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 240 | THR | 0 | -0.008 | -0.018 | 32.477 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 241 | GLN | 0 | -0.007 | -0.010 | 27.778 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 242 | PRO | 0 | -0.016 | -0.026 | 29.926 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 243 | TRP | 0 | -0.068 | -0.023 | 23.751 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 244 | GLY | 0 | 0.008 | 0.014 | 25.910 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 245 | ALA | 0 | -0.001 | 0.002 | 26.167 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 246 | ARG | 1 | 0.759 | 0.842 | 28.329 | -10.050 | -10.050 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 247 | GLU | -1 | -0.730 | -0.824 | 27.159 | 12.442 | 12.442 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 248 | CYS | 0 | -0.018 | 0.009 | 29.696 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 249 | SER | 0 | -0.026 | -0.015 | 29.364 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 250 | ILE | 0 | 0.040 | 0.018 | 29.983 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 251 | THR | 0 | -0.008 | 0.006 | 30.308 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 252 | THR | 0 | 0.035 | 0.005 | 28.344 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 253 | THR | 0 | -0.005 | 0.005 | 31.756 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 254 | ASP | -1 | -0.791 | -0.851 | 30.378 | 10.134 | 10.134 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 255 | GLY | 0 | -0.029 | -0.011 | 32.379 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 256 | CYS | 0 | -0.087 | -0.022 | 27.131 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 257 | ILE | 0 | 0.000 | 0.005 | 28.048 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 258 | LEU | 0 | 0.006 | 0.012 | 24.353 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 259 | ARG | 1 | 0.800 | 0.864 | 23.408 | -13.403 | -13.403 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 260 | PHE | 0 | 0.059 | 0.018 | 24.639 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 261 | PHE | 0 | 0.010 | -0.018 | 20.536 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 262 | GLU | -1 | -0.718 | -0.833 | 25.566 | 10.814 | 10.814 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 263 | SER | 0 | -0.032 | -0.009 | 24.744 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 264 | ILE | 0 | -0.023 | -0.012 | 26.789 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |