FMODB ID: GNVN1
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 | 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 | 131 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1125380.272596 |
---|---|
FMO2-HF: Nuclear repulsion | 1072549.207392 |
FMO2-HF: Total energy | -52831.065204 |
FMO2-MP2: Total energy | -52983.855815 |
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. |
80.704 | 79.666 | 19.548 | -6.212 | -12.297 | -0.02 |
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 | -0.025 | -0.005 | 3.771 | -5.145 | -2.753 | -0.019 | -1.125 | -1.247 | 0.004 |
4 | A | 137 | TYR | 0 | -0.003 | -0.002 | 2.351 | -3.108 | -9.065 | 18.808 | -3.768 | -9.084 | -0.018 |
5 | A | 138 | VAL | 0 | 0.017 | 0.013 | 2.767 | 8.406 | 10.717 | 0.759 | -1.258 | -1.811 | -0.006 |
6 | A | 139 | VAL | 0 | 0.024 | 0.007 | 4.019 | -6.839 | -6.623 | 0.000 | -0.061 | -0.155 | 0.000 |
7 | A | 140 | ARG | 1 | 0.904 | 0.952 | 6.185 | -29.312 | -29.312 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 141 | GLU | -1 | -0.802 | -0.894 | 9.538 | 18.647 | 18.647 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 142 | ASN | 0 | -0.065 | -0.050 | 10.136 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 143 | GLY | 0 | 0.036 | 0.048 | 12.200 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 144 | PRO | 0 | -0.002 | 0.001 | 15.892 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 145 | VAL | 0 | 0.013 | 0.007 | 17.019 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 146 | TYR | 0 | -0.017 | -0.028 | 19.575 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 147 | PHE | 0 | -0.039 | -0.016 | 20.938 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 148 | THR | 0 | 0.020 | -0.005 | 25.855 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 149 | LYS | 1 | 0.915 | 0.954 | 29.415 | -9.187 | -9.187 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 150 | ASP | -1 | -0.871 | -0.941 | 32.540 | 8.447 | 8.447 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 151 | MET | 0 | 0.000 | 0.037 | 28.212 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 152 | ASP | -1 | -0.760 | -0.871 | 31.467 | 9.068 | 9.068 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 153 | LYS | 1 | 0.909 | 0.968 | 34.280 | -8.853 | -8.853 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 154 | THR | 0 | -0.031 | -0.045 | 29.060 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 155 | VAL | 0 | 0.023 | -0.001 | 29.537 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 156 | LYS | 1 | 0.984 | 0.999 | 31.731 | -8.424 | -8.424 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 157 | TRP | 0 | 0.022 | 0.030 | 30.430 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 158 | PHE | 0 | -0.014 | -0.026 | 26.914 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 159 | GLU | -1 | -0.941 | -0.958 | 31.713 | 9.431 | 9.431 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 160 | GLU | -1 | -0.980 | -1.005 | 33.914 | 8.018 | 8.018 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 161 | ILE | 0 | -0.060 | -0.020 | 34.893 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 162 | LEU | 0 | -0.044 | -0.039 | 29.293 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 163 | GLY | 0 | -0.020 | 0.014 | 32.100 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 164 | TRP | 0 | -0.060 | -0.038 | 24.213 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 165 | SER | 0 | 0.022 | 0.006 | 28.797 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 166 | GLY | 0 | -0.001 | -0.014 | 28.163 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 167 | ASP | -1 | -0.958 | -0.966 | 27.964 | 10.169 | 10.169 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 168 | ILE | 0 | -0.071 | -0.034 | 27.744 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 169 | VAL | 0 | 0.037 | 0.017 | 25.087 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 170 | ALA | 0 | -0.033 | -0.020 | 27.673 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 171 | ARG | 1 | 0.769 | 0.863 | 29.408 | -8.902 | -8.902 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 172 | ASP | -1 | -0.753 | -0.860 | 32.323 | 8.955 | 8.955 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 173 | ASP | -1 | -0.967 | -1.001 | 33.753 | 8.315 | 8.315 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 174 | GLU | -1 | -1.012 | -1.001 | 36.899 | 7.728 | 7.728 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 175 | GLY | 0 | -0.041 | -0.007 | 36.951 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 176 | PHE | 0 | -0.040 | -0.013 | 33.959 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 177 | GLY | 0 | -0.013 | 0.000 | 30.854 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 178 | ASP | -1 | -0.888 | -0.966 | 27.544 | 10.251 | 10.251 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 179 | TYR | 0 | -0.038 | -0.058 | 19.915 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 180 | GLY | 0 | 0.054 | 0.007 | 24.653 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 181 | CYS | 0 | -0.089 | -0.013 | 22.617 | 0.631 | 0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 182 | VAL | 0 | 0.053 | 0.031 | 24.167 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 183 | PHE | 0 | 0.011 | -0.024 | 23.110 | 0.853 | 0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 184 | ASP | -1 | -0.888 | -0.940 | 23.543 | 12.878 | 12.878 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 185 | TYR | 0 | -0.035 | -0.003 | 20.883 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 186 | PRO | 0 | 0.045 | 0.008 | 26.927 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 187 | SER | 0 | 0.079 | 0.019 | 27.584 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 188 | GLU | -1 | -1.001 | -0.990 | 27.858 | 10.391 | 10.391 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 189 | VAL | 0 | -0.044 | -0.024 | 23.056 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 190 | ALA | 0 | 0.063 | 0.022 | 22.264 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 191 | VAL | 0 | -0.040 | 0.001 | 22.908 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 192 | ALA | 0 | -0.071 | -0.045 | 24.387 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 193 | HIS | -1 | -0.912 | -1.025 | 18.766 | 15.936 | 15.936 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 194 | LEU | 0 | -0.049 | -0.050 | 19.452 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 195 | THR | 0 | -0.063 | 0.055 | 14.355 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 196 | PRO | 0 | -0.130 | -0.093 | 14.301 | 1.516 | 1.516 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 197 | PHE | 0 | 0.144 | 0.114 | 16.170 | -1.009 | -1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 198 | ARG | 1 | 0.869 | 0.933 | 16.222 | -14.817 | -14.817 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 199 | GLY | 0 | 0.054 | 0.042 | 18.316 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 200 | PHE | 0 | -0.070 | -0.039 | 19.781 | 0.801 | 0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 201 | HIS | 0 | 0.024 | 0.023 | 15.907 | -1.220 | -1.220 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 202 | LEU | 0 | -0.046 | -0.030 | 21.008 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 203 | PHE | 0 | 0.028 | 0.007 | 18.906 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 204 | LYS | 1 | 0.898 | 0.958 | 24.740 | -10.008 | -10.008 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 205 | GLY | 0 | -0.047 | -0.034 | 27.074 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 206 | GLU | -1 | -0.981 | -1.005 | 28.546 | 9.301 | 9.301 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 207 | PRO | 0 | 0.031 | 0.032 | 27.970 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 208 | ILE | 0 | -0.005 | -0.003 | 22.837 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 209 | LYS | 1 | 0.943 | 0.972 | 27.183 | -10.061 | -10.061 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 210 | GLY | 0 | 0.022 | 0.006 | 27.827 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 211 | VAL | 0 | -0.039 | -0.027 | 23.278 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 212 | ALA | 0 | 0.001 | 0.004 | 23.301 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 213 | GLY | 0 | 0.035 | 0.015 | 21.809 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 214 | PHE | 0 | -0.061 | -0.027 | 19.258 | -0.647 | -0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 215 | MET | 0 | 0.007 | 0.014 | 20.442 | 0.817 | 0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 216 | MET | 0 | -0.008 | 0.002 | 20.289 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 217 | ILE | 0 | -0.020 | -0.019 | 23.133 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 218 | GLU | -1 | -0.927 | -0.962 | 26.081 | 11.626 | 11.626 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 219 | GLY | 0 | -0.025 | 0.002 | 28.751 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 220 | ILE | 0 | -0.006 | -0.020 | 30.223 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 221 | ASP | -1 | -0.848 | -0.920 | 32.492 | 8.709 | 8.709 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 222 | ALA | 0 | -0.029 | -0.014 | 34.579 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 223 | LEU | 0 | 0.035 | 0.026 | 30.253 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 224 | HIS | 0 | 0.013 | 0.000 | 34.088 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 225 | LYS | 1 | 0.917 | 0.963 | 36.459 | -7.844 | -7.844 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 226 | TYR | 0 | -0.009 | 0.010 | 35.164 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 227 | VAL | 0 | 0.025 | 0.011 | 34.403 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 228 | LYS | 1 | 0.877 | 0.945 | 37.396 | -8.038 | -8.038 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 229 | GLU | -1 | -0.919 | -0.971 | 40.818 | 7.321 | 7.321 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 230 | ASN | 0 | -0.106 | -0.039 | 38.098 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 231 | GLY | 0 | -0.015 | 0.000 | 41.191 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 232 | TRP | 0 | -0.052 | -0.010 | 35.863 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 233 | ASP | -1 | -0.825 | -0.948 | 40.107 | 7.481 | 7.481 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 234 | GLN | 0 | -0.125 | -0.046 | 37.455 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 235 | ILE | 0 | 0.006 | -0.007 | 34.077 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 236 | SER | 0 | -0.027 | -0.003 | 34.478 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 237 | ASP | -1 | -0.895 | -0.958 | 36.425 | 8.030 | 8.030 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 238 | ILE | 0 | -0.026 | -0.013 | 33.909 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 239 | TYR | 0 | -0.039 | -0.021 | 31.525 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 240 | THR | 0 | -0.019 | -0.025 | 32.679 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 241 | GLN | 0 | -0.003 | -0.003 | 28.317 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 242 | PRO | 0 | -0.026 | -0.023 | 29.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 243 | TRP | 0 | -0.071 | -0.032 | 24.314 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 244 | GLY | 0 | 0.027 | 0.026 | 26.346 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 245 | ALA | 0 | 0.006 | -0.001 | 26.687 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 246 | ARG | 1 | 0.837 | 0.921 | 28.812 | -9.516 | -9.516 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 247 | GLU | -1 | -0.741 | -0.867 | 27.806 | 12.025 | 12.025 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 248 | CYS | 0 | -0.030 | 0.012 | 30.206 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 249 | SER | 0 | -0.024 | -0.015 | 29.978 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 250 | ILE | 0 | 0.031 | 0.015 | 30.544 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 251 | THR | 0 | -0.002 | 0.007 | 31.085 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 252 | THR | 0 | 0.036 | 0.007 | 29.379 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 253 | THR | 0 | -0.016 | -0.003 | 32.677 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 254 | ASP | -1 | -0.835 | -0.886 | 30.912 | 9.834 | 9.834 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 255 | GLY | 0 | -0.020 | -0.004 | 32.846 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 256 | CYS | 0 | -0.056 | -0.008 | 27.328 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 257 | ILE | 0 | -0.003 | 0.009 | 28.346 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 258 | LEU | 0 | 0.003 | 0.003 | 25.523 | 0.627 | 0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 259 | ARG | 1 | 0.801 | 0.869 | 24.776 | -12.827 | -12.827 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 260 | PHE | 0 | 0.046 | 0.024 | 25.359 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 261 | PHE | 0 | -0.005 | -0.020 | 21.071 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 262 | GLU | -1 | -0.760 | -0.878 | 26.232 | 10.874 | 10.874 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 263 | SER | 0 | -0.026 | -0.012 | 25.483 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 264 | ILE | 0 | -0.040 | -0.016 | 27.511 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |