FMODB ID: 9G3M2
Calculation Name: 4JQF-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4JQF
Chain ID: A
UniProt ID: Q9H668
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 167 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1674413.061146 |
---|---|
FMO2-HF: Nuclear repulsion | 1606460.452275 |
FMO2-HF: Total energy | -67952.608871 |
FMO2-MP2: Total energy | -68149.485241 |
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:190:ALA)
Summations of interaction energy for
fragment #1(A:190:ALA)
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. |
-2.936 | 0.268 | 0.28 | -1.357 | -2.127 | 0.001 |
Interaction energy analysis for fragmet #1(A:190:ALA)
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 | 192 | ALA | 0 | 0.029 | 0.003 | 3.817 | -1.580 | 0.176 | -0.012 | -0.806 | -0.938 | 0.001 |
4 | A | 193 | LEU | 0 | -0.011 | -0.019 | 2.780 | -1.752 | -0.867 | 0.291 | -0.311 | -0.865 | 0.000 |
5 | A | 194 | SER | 0 | -0.020 | -0.007 | 3.736 | -0.225 | 0.338 | 0.001 | -0.240 | -0.324 | 0.000 |
6 | A | 195 | ASN | 0 | -0.044 | -0.021 | 5.945 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 196 | PRO | 0 | 0.050 | 0.030 | 7.870 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 197 | GLY | 0 | 0.018 | 0.010 | 9.826 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 198 | ALA | 0 | -0.078 | -0.035 | 11.241 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 199 | LEU | 0 | -0.055 | -0.013 | 9.059 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 200 | ASP | -1 | -0.799 | -0.862 | 13.174 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 201 | LEU | 0 | 0.063 | 0.011 | 15.338 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 202 | PRO | 0 | 0.003 | 0.009 | 16.727 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 203 | SER | 0 | -0.003 | -0.034 | 12.016 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 204 | LEU | 0 | -0.048 | -0.012 | 11.677 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 205 | THR | 0 | -0.007 | -0.017 | 13.101 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 206 | SER | 0 | 0.016 | 0.008 | 12.282 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 207 | LEU | 0 | -0.023 | 0.000 | 6.484 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 208 | LEU | 0 | 0.007 | 0.001 | 10.461 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 209 | SER | 0 | -0.045 | -0.029 | 12.630 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 210 | GLU | -1 | -0.815 | -0.902 | 9.753 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 211 | LYS | 1 | 0.817 | 0.889 | 6.204 | -0.851 | -0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 212 | ALA | 0 | 0.016 | 0.012 | 10.909 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 213 | LYS | 1 | 0.887 | 0.924 | 12.634 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 214 | GLU | -1 | -0.826 | -0.896 | 8.570 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 215 | PHE | 0 | 0.061 | 0.039 | 13.173 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 216 | LEU | 0 | -0.002 | -0.006 | 15.221 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 217 | MET | 0 | -0.069 | -0.038 | 16.035 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 218 | GLU | -1 | -0.961 | -0.973 | 12.603 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 219 | ASN | 0 | -0.093 | -0.052 | 17.024 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 220 | ARG | 1 | 0.788 | 0.876 | 20.168 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 221 | VAL | 0 | 0.019 | 0.025 | 20.956 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 222 | GLN | 0 | -0.016 | -0.016 | 23.474 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 223 | SER | 0 | -0.032 | -0.026 | 26.675 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 224 | PHE | 0 | -0.017 | -0.002 | 22.250 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 225 | TYR | 0 | 0.026 | 0.004 | 25.878 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 226 | GLN | 0 | -0.047 | -0.033 | 22.698 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 227 | GLN | 0 | -0.040 | -0.036 | 22.699 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 228 | GLU | -1 | -0.861 | -0.931 | 23.438 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 229 | LEU | 0 | -0.006 | -0.003 | 18.421 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 230 | GLU | -1 | -0.829 | -0.918 | 18.464 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 231 | MET | 0 | -0.041 | -0.024 | 20.178 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 232 | VAL | 0 | -0.022 | 0.017 | 15.381 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 233 | GLU | -1 | -0.875 | -0.921 | 14.609 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 234 | SER | 0 | 0.051 | 0.023 | 11.130 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 235 | LEU | 0 | -0.023 | -0.007 | 11.865 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 236 | LEU | 0 | -0.010 | -0.006 | 13.800 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 237 | SER | 0 | -0.043 | -0.055 | 12.924 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 238 | LEU | 0 | -0.034 | 0.001 | 8.626 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 239 | ALA | 0 | 0.024 | 0.004 | 11.651 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 240 | ASN | 0 | -0.008 | 0.006 | 14.849 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 241 | GLN | 0 | 0.008 | 0.003 | 12.966 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 242 | PRO | 0 | 0.012 | -0.018 | 16.461 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 243 | VAL | 0 | 0.007 | 0.007 | 17.056 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 244 | ILE | 0 | -0.036 | -0.011 | 18.011 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 245 | HIS | 0 | -0.069 | -0.037 | 20.544 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 246 | SER | 0 | -0.048 | -0.008 | 23.306 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 258 | THR | 0 | -0.005 | -0.028 | 29.548 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 259 | THR | 0 | 0.100 | 0.046 | 24.756 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 260 | SER | 0 | 0.015 | 0.012 | 25.190 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 261 | LYS | 1 | 0.951 | 0.973 | 26.044 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 262 | ALA | 0 | 0.040 | 0.039 | 23.272 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 263 | ILE | 0 | 0.014 | 0.000 | 20.587 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 264 | HIS | 0 | -0.006 | -0.004 | 21.697 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 265 | SER | 0 | 0.008 | 0.003 | 23.649 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 266 | ILE | 0 | 0.008 | 0.011 | 16.123 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 267 | PHE | 0 | 0.048 | 0.009 | 16.844 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 268 | LYS | 1 | 0.878 | 0.964 | 20.006 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 269 | ASN | 0 | -0.027 | -0.023 | 20.883 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 270 | ALA | 0 | 0.005 | 0.002 | 16.634 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 271 | ILE | 0 | -0.009 | -0.011 | 18.401 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 272 | GLN | 0 | 0.013 | -0.003 | 20.677 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 273 | LEU | 0 | 0.034 | 0.031 | 16.594 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 274 | LEU | 0 | -0.061 | -0.030 | 15.881 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 275 | GLN | 0 | -0.034 | -0.021 | 19.732 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 276 | GLU | -1 | -0.961 | -0.973 | 22.002 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 277 | LYS | 1 | 0.848 | 0.930 | 14.854 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 278 | GLY | 0 | 0.009 | 0.008 | 21.513 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 279 | LEU | 0 | -0.008 | 0.002 | 17.779 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 280 | VAL | 0 | -0.029 | -0.012 | 21.367 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 281 | PHE | 0 | -0.051 | -0.021 | 24.071 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 282 | GLN | 0 | 0.011 | -0.009 | 27.621 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 283 | LYS | 1 | 0.847 | 0.933 | 30.447 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 284 | ASP | -1 | -0.939 | -0.958 | 34.088 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 285 | ASP | -1 | -0.833 | -0.954 | 34.543 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 286 | GLY | 0 | -0.008 | 0.012 | 37.171 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 287 | PHE | 0 | -0.063 | -0.029 | 33.265 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 288 | ASP | -1 | -0.852 | -0.926 | 31.173 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 289 | ASN | 0 | -0.012 | -0.012 | 28.120 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 290 | LEU | 0 | -0.015 | 0.018 | 27.717 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 291 | TYR | 0 | 0.006 | 0.007 | 25.328 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 292 | TYR | 0 | 0.018 | -0.010 | 27.264 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 293 | VAL | 0 | 0.051 | 0.027 | 22.256 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 294 | THR | 0 | -0.002 | -0.028 | 24.586 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 295 | ARG | 1 | 1.004 | 1.007 | 21.481 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 296 | GLU | -1 | -0.760 | -0.855 | 24.285 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 297 | ASP | -1 | -0.825 | -0.904 | 26.864 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 298 | LYS | 1 | 0.912 | 0.932 | 27.616 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 299 | ASP | -1 | -0.848 | -0.902 | 32.149 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 300 | LEU | 0 | -0.017 | 0.003 | 30.174 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 301 | HIS | 0 | 0.033 | 0.002 | 28.239 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 302 | ARG | 1 | 0.892 | 0.938 | 32.777 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 303 | LYS | 1 | 0.833 | 0.907 | 36.263 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 304 | ILE | 0 | 0.027 | 0.016 | 33.398 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 305 | HIS | 0 | -0.012 | -0.007 | 35.477 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 306 | ARG | 1 | 0.896 | 0.938 | 36.972 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 307 | ILE | 0 | -0.043 | -0.025 | 38.668 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 308 | ILE | 0 | 0.024 | 0.011 | 35.455 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 309 | GLN | 0 | -0.027 | -0.016 | 39.885 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 310 | GLN | 0 | -0.058 | -0.019 | 42.164 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 311 | ASP | -1 | -0.714 | -0.829 | 43.550 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 312 | CYS | 0 | -0.118 | -0.070 | 40.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 313 | GLN | 0 | -0.045 | -0.017 | 43.903 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 314 | LYS | 1 | 0.799 | 0.904 | 44.437 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 315 | PRO | 0 | 0.011 | -0.005 | 48.875 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 316 | ASN | 0 | 0.027 | -0.007 | 51.133 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 317 | HIS | 0 | -0.011 | 0.012 | 52.505 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 318 | MET | 0 | -0.087 | -0.037 | 48.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 319 | GLU | -1 | -0.885 | -0.931 | 44.888 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 320 | LYS | 1 | 0.868 | 0.928 | 45.205 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 321 | GLY | 0 | 0.064 | 0.035 | 41.573 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 323 | HIS | 0 | 0.102 | 0.068 | 36.879 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 324 | PHE | 0 | 0.069 | 0.023 | 30.609 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 325 | LEU | 0 | 0.026 | 0.002 | 35.827 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 326 | HIS | 0 | -0.024 | -0.004 | 37.828 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 327 | ILE | 0 | 0.068 | 0.019 | 35.807 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 328 | LEU | 0 | -0.008 | 0.003 | 33.698 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 329 | ALA | 0 | -0.038 | -0.012 | 36.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 330 | CYS | 0 | -0.040 | -0.016 | 40.513 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 331 | ALA | 0 | 0.029 | 0.022 | 36.528 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 332 | ARG | 1 | 0.853 | 0.918 | 34.189 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 333 | LEU | 0 | -0.032 | 0.001 | 39.161 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 334 | SER | 0 | -0.069 | -0.056 | 41.601 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 335 | ILE | 0 | -0.082 | -0.029 | 36.243 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 336 | ARG | 1 | 0.867 | 0.919 | 32.211 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 337 | PRO | 0 | 0.086 | 0.044 | 37.085 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 338 | GLY | 0 | 0.002 | 0.004 | 35.316 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 339 | LEU | 0 | -0.045 | 0.002 | 31.644 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 340 | SER | 0 | 0.076 | 0.035 | 28.219 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 341 | GLU | -1 | -0.879 | -0.959 | 30.494 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 342 | ALA | 0 | 0.059 | 0.041 | 24.980 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 343 | VAL | 0 | 0.005 | 0.000 | 26.146 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 344 | LEU | 0 | -0.031 | -0.011 | 27.644 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 345 | GLN | 0 | -0.048 | -0.039 | 25.870 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 346 | GLN | 0 | -0.009 | -0.007 | 21.841 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 347 | VAL | 0 | -0.069 | -0.033 | 25.544 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 348 | LEU | 0 | -0.037 | -0.022 | 28.582 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 349 | GLU | -1 | -0.773 | -0.869 | 23.241 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 350 | LEU | 0 | -0.022 | 0.005 | 25.138 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 351 | LEU | 0 | -0.047 | -0.035 | 26.852 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 352 | GLU | -1 | -0.826 | -0.897 | 28.506 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 353 | ASP | -1 | -0.918 | -0.952 | 23.894 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 354 | GLN | 0 | -0.182 | -0.102 | 27.436 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 355 | SER | 0 | -0.054 | -0.019 | 30.092 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 356 | ASP | -1 | -0.845 | -0.906 | 32.730 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 357 | ILE | 0 | -0.107 | -0.062 | 32.155 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 358 | VAL | 0 | 0.016 | 0.007 | 33.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 359 | SER | 0 | -0.007 | -0.025 | 32.041 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 360 | THR | 0 | -0.071 | -0.029 | 34.743 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 361 | MET | 0 | -0.027 | -0.025 | 36.872 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 362 | GLU | -1 | -0.905 | -0.948 | 32.449 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 363 | HIS | 0 | -0.012 | -0.003 | 30.441 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 364 | TYR | 0 | -0.066 | -0.048 | 34.340 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 365 | TYR | 0 | 0.039 | 0.024 | 30.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 366 | THR | 0 | 0.012 | 0.002 | 37.002 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 367 | ALA | 0 | 0.002 | -0.001 | 37.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 368 | PHE | 0 | -0.020 | 0.002 | 34.332 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |