FMODB ID: LJ179
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 | 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 | 167 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1672538.836556 |
---|---|
FMO2-HF: Nuclear repulsion | 1604587.000407 |
FMO2-HF: Total energy | -67951.836149 |
FMO2-MP2: Total energy | -68148.652112 |
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. |
-2.476 | 0.513 | 0.295 | -1.221 | -2.063 | 0 |
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 | 0.021 | 0.001 | 3.791 | -2.582 | -0.997 | -0.012 | -0.719 | -0.854 | 0.001 |
4 | A | 193 | LEU | 0 | -0.015 | -0.025 | 2.800 | -1.012 | -0.072 | 0.306 | -0.337 | -0.909 | -0.001 |
5 | A | 194 | SER | 0 | -0.017 | 0.001 | 3.657 | 0.580 | 1.044 | 0.001 | -0.165 | -0.300 | 0.000 |
6 | A | 195 | ASN | 0 | -0.037 | -0.014 | 5.938 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 196 | PRO | 0 | 0.041 | 0.028 | 8.003 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 197 | GLY | 0 | 0.010 | 0.004 | 9.823 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 198 | ALA | 0 | -0.077 | -0.037 | 11.123 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 199 | LEU | 0 | -0.054 | -0.014 | 8.263 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 200 | ASP | -1 | -0.802 | -0.868 | 12.603 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 201 | LEU | 0 | 0.056 | 0.009 | 14.589 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 202 | PRO | 0 | -0.002 | 0.003 | 15.860 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 203 | SER | 0 | 0.001 | -0.027 | 11.264 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 204 | LEU | 0 | -0.041 | -0.008 | 11.189 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 205 | THR | 0 | -0.008 | -0.016 | 12.199 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 206 | SER | 0 | -0.022 | -0.006 | 11.625 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 207 | LEU | 0 | 0.037 | 0.028 | 5.545 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 208 | LEU | 0 | -0.002 | -0.006 | 9.466 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 209 | SER | 0 | -0.059 | -0.041 | 11.971 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 210 | GLU | -1 | -0.917 | -0.965 | 9.083 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 211 | LYS | 1 | 0.859 | 0.928 | 5.928 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 212 | ALA | 0 | 0.009 | 0.007 | 10.544 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 213 | LYS | 1 | 0.963 | 0.981 | 13.283 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 214 | GLU | -1 | -0.862 | -0.930 | 8.669 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 215 | PHE | 0 | 0.055 | 0.033 | 13.124 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 216 | LEU | 0 | -0.018 | -0.018 | 15.235 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 217 | MET | 0 | -0.078 | -0.041 | 16.196 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 218 | GLU | -1 | -0.952 | -0.973 | 12.568 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 219 | ASN | 0 | -0.084 | -0.039 | 17.269 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 220 | ARG | 1 | 0.822 | 0.920 | 20.176 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 221 | VAL | 0 | 0.021 | 0.023 | 21.095 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 222 | GLN | 0 | -0.002 | -0.009 | 23.467 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 223 | SER | 0 | -0.027 | -0.026 | 26.485 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 224 | PHE | 0 | -0.022 | -0.001 | 21.708 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 225 | TYR | 0 | 0.027 | 0.013 | 25.776 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 226 | GLN | 0 | -0.051 | -0.030 | 22.448 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 227 | GLN | 0 | 0.024 | -0.012 | 22.691 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 228 | GLU | -1 | -0.857 | -0.936 | 23.414 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 229 | LEU | 0 | -0.002 | -0.002 | 18.138 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 230 | GLU | -1 | -0.904 | -0.956 | 18.478 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 231 | MET | 0 | -0.048 | -0.026 | 20.189 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 232 | VAL | 0 | -0.022 | 0.017 | 15.372 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 233 | GLU | -1 | -0.876 | -0.920 | 14.780 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 234 | SER | 0 | 0.040 | 0.014 | 11.099 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 235 | LEU | 0 | -0.012 | -0.001 | 11.873 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 236 | LEU | 0 | -0.005 | -0.003 | 13.813 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 237 | SER | 0 | -0.057 | -0.060 | 12.904 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 238 | LEU | 0 | -0.038 | 0.001 | 8.588 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 239 | ALA | 0 | 0.031 | 0.001 | 11.665 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 240 | ASN | 0 | 0.004 | 0.015 | 14.867 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 241 | GLN | 0 | 0.020 | 0.012 | 12.778 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 242 | PRO | 0 | 0.023 | -0.010 | 16.474 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 243 | VAL | 0 | 0.012 | 0.005 | 16.543 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 244 | ILE | 0 | -0.025 | -0.006 | 17.760 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 245 | HIS | 0 | -0.087 | -0.048 | 20.479 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 246 | SER | 0 | -0.079 | -0.020 | 22.573 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 258 | THR | 0 | 0.012 | -0.019 | 29.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 259 | THR | 0 | 0.091 | 0.042 | 24.716 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 260 | SER | 0 | 0.008 | 0.007 | 25.207 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 261 | LYS | 1 | 0.956 | 0.972 | 26.001 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 262 | ALA | 0 | 0.035 | 0.038 | 23.023 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 263 | ILE | 0 | 0.024 | 0.009 | 20.697 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 264 | HIS | 0 | 0.000 | 0.004 | 21.481 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 265 | SER | 0 | 0.000 | -0.003 | 23.187 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 266 | ILE | 0 | 0.012 | 0.014 | 15.416 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 267 | PHE | 0 | 0.048 | 0.010 | 16.900 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 268 | LYS | 1 | 0.951 | 0.998 | 19.545 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 269 | ASN | 0 | -0.005 | -0.013 | 19.808 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 270 | ALA | 0 | 0.013 | 0.004 | 15.795 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 271 | ILE | 0 | -0.007 | -0.007 | 17.475 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 272 | GLN | 0 | 0.004 | -0.011 | 19.907 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 273 | LEU | 0 | 0.037 | 0.034 | 15.662 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 274 | LEU | 0 | -0.048 | -0.025 | 15.425 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 275 | GLN | 0 | -0.033 | -0.024 | 19.155 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 276 | GLU | -1 | -0.972 | -0.974 | 21.383 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 277 | LYS | 1 | 0.896 | 0.955 | 14.537 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 278 | GLY | 0 | 0.007 | 0.005 | 21.075 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 279 | LEU | 0 | -0.010 | -0.005 | 17.451 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 280 | VAL | 0 | -0.020 | -0.002 | 20.954 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 281 | PHE | 0 | -0.070 | -0.032 | 23.667 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 282 | GLN | 0 | -0.009 | -0.013 | 27.150 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 283 | LYS | 1 | 0.865 | 0.930 | 29.898 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 284 | ASP | -1 | -0.937 | -0.954 | 33.571 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 285 | ASP | -1 | -0.840 | -0.950 | 33.809 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 286 | GLY | 0 | 0.000 | 0.016 | 36.453 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 287 | PHE | 0 | -0.084 | -0.040 | 32.926 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 288 | ASP | -1 | -0.865 | -0.933 | 30.852 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 289 | ASN | 0 | -0.059 | -0.036 | 27.798 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 290 | LEU | 0 | -0.024 | 0.010 | 27.393 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 291 | TYR | 0 | 0.003 | 0.007 | 24.803 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 292 | TYR | 0 | 0.015 | -0.009 | 26.783 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 293 | VAL | 0 | 0.039 | 0.020 | 22.054 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 294 | THR | 0 | 0.007 | -0.021 | 24.370 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 295 | ARG | 1 | 0.994 | 1.000 | 21.685 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 296 | GLU | -1 | -0.864 | -0.936 | 24.279 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 297 | ASP | -1 | -0.873 | -0.927 | 26.893 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 298 | LYS | 1 | 0.971 | 0.962 | 28.676 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 299 | ASP | -1 | -0.895 | -0.925 | 32.236 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 300 | LEU | 0 | -0.003 | 0.009 | 29.994 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 301 | HIS | 0 | 0.015 | -0.004 | 28.193 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 302 | ARG | 1 | 0.953 | 0.974 | 32.845 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 303 | LYS | 1 | 0.813 | 0.896 | 36.379 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 304 | ILE | 0 | 0.027 | 0.018 | 33.346 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 305 | HIS | 0 | 0.042 | 0.025 | 35.679 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 306 | ARG | 1 | 0.908 | 0.958 | 37.110 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 307 | ILE | 0 | -0.035 | -0.022 | 38.557 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 308 | ILE | 0 | 0.027 | 0.013 | 35.537 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 309 | GLN | 0 | -0.032 | -0.019 | 39.986 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 310 | GLN | 0 | -0.079 | -0.040 | 42.351 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 311 | ASP | -1 | -0.712 | -0.832 | 43.654 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 312 | CYS | 0 | -0.145 | -0.086 | 40.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 313 | GLN | 0 | -0.051 | -0.023 | 43.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 314 | LYS | 1 | 0.841 | 0.938 | 44.404 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 315 | PRO | 0 | 0.017 | -0.001 | 48.863 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 316 | ASN | 0 | 0.028 | -0.003 | 51.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 317 | HIS | 0 | -0.025 | 0.004 | 52.622 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 318 | MET | 0 | -0.086 | -0.036 | 48.525 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 319 | GLU | -1 | -0.911 | -0.947 | 45.148 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 320 | LYS | 1 | 0.879 | 0.934 | 45.220 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 321 | GLY | 0 | 0.056 | 0.026 | 41.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 323 | HIS | 0 | 0.112 | 0.078 | 36.578 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 324 | PHE | 0 | 0.095 | 0.035 | 30.601 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 325 | LEU | 0 | 0.027 | -0.007 | 35.726 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 326 | HIS | 0 | -0.038 | -0.012 | 37.608 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 327 | ILE | 0 | 0.071 | 0.019 | 35.736 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 328 | LEU | 0 | -0.012 | 0.002 | 33.536 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 329 | ALA | 0 | -0.041 | -0.015 | 36.699 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 330 | CYS | 0 | -0.028 | -0.012 | 40.225 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 331 | ALA | 0 | 0.027 | 0.008 | 36.329 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 332 | ARG | 1 | 0.849 | 0.918 | 33.772 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 333 | LEU | 0 | -0.023 | 0.005 | 38.815 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 334 | SER | 0 | -0.071 | -0.041 | 41.190 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 335 | ILE | 0 | -0.065 | -0.020 | 35.964 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 336 | ARG | 1 | 0.948 | 0.954 | 33.055 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 337 | PRO | 0 | 0.071 | 0.041 | 36.696 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 338 | GLY | 0 | 0.006 | 0.002 | 34.772 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 339 | LEU | 0 | -0.041 | 0.010 | 31.112 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 340 | SER | 0 | 0.065 | 0.026 | 27.725 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 341 | GLU | -1 | -0.889 | -0.963 | 29.831 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 342 | ALA | 0 | 0.070 | 0.043 | 24.561 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 343 | VAL | 0 | 0.007 | 0.000 | 25.897 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 344 | LEU | 0 | -0.037 | -0.013 | 27.362 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 345 | GLN | 0 | -0.027 | -0.012 | 25.828 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 346 | GLN | 0 | 0.010 | 0.004 | 22.012 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 347 | VAL | 0 | -0.062 | -0.028 | 25.489 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 348 | LEU | 0 | -0.048 | -0.031 | 28.592 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 349 | GLU | -1 | -0.807 | -0.904 | 23.191 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 350 | LEU | 0 | -0.012 | 0.012 | 25.205 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 351 | LEU | 0 | -0.058 | -0.045 | 27.095 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 352 | GLU | -1 | -0.924 | -0.958 | 28.570 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 353 | ASP | -1 | -0.920 | -0.957 | 24.261 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 354 | GLN | 0 | -0.191 | -0.101 | 27.661 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 355 | SER | 0 | -0.048 | -0.015 | 30.339 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 356 | ASP | -1 | -0.892 | -0.938 | 32.943 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 357 | ILE | 0 | -0.109 | -0.064 | 32.281 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 358 | VAL | 0 | 0.027 | 0.014 | 33.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 359 | SER | 0 | 0.035 | 0.017 | 32.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 360 | THR | 0 | -0.060 | -0.029 | 34.928 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 361 | MET | 0 | -0.016 | -0.017 | 37.061 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 362 | GLU | -1 | -0.910 | -0.950 | 32.663 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 363 | HIS | 0 | -0.002 | 0.003 | 30.118 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 364 | TYR | 0 | -0.059 | -0.043 | 34.351 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 365 | TYR | 0 | 0.043 | 0.023 | 30.688 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 366 | THR | 0 | 0.015 | 0.003 | 37.160 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 367 | ALA | 0 | 0.000 | -0.002 | 38.017 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 368 | PHE | 0 | -0.023 | 0.000 | 34.727 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |