FMODB ID: M359Z
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 | 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 | 167 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1681181.697348 |
---|---|
FMO2-HF: Nuclear repulsion | 1613228.879425 |
FMO2-HF: Total energy | -67952.817923 |
FMO2-MP2: Total energy | -68149.702346 |
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. |
-1.374 | 1.683 | 0.161 | -1.21 | -2.007 | 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 | 0.017 | -0.005 | 3.865 | -0.591 | 0.815 | -0.004 | -0.628 | -0.774 | 0.001 |
4 | A | 193 | LEU | 0 | -0.009 | -0.010 | 2.968 | -1.007 | 0.037 | 0.163 | -0.331 | -0.875 | 0.000 |
5 | A | 194 | SER | 0 | -0.040 | -0.018 | 3.624 | -0.412 | 0.195 | 0.002 | -0.251 | -0.358 | 0.000 |
6 | A | 195 | ASN | 0 | -0.038 | -0.021 | 5.898 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 196 | PRO | 0 | 0.055 | 0.030 | 7.805 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 197 | GLY | 0 | 0.013 | 0.002 | 9.889 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 198 | ALA | 0 | -0.068 | -0.026 | 11.372 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 199 | LEU | 0 | -0.055 | -0.012 | 8.795 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 200 | ASP | -1 | -0.801 | -0.865 | 12.927 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 201 | LEU | 0 | 0.060 | 0.017 | 15.050 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 202 | PRO | 0 | 0.005 | 0.011 | 16.505 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 203 | SER | 0 | -0.015 | -0.038 | 11.594 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 204 | LEU | 0 | -0.043 | -0.011 | 11.656 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 205 | THR | 0 | -0.007 | -0.025 | 12.950 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 206 | SER | 0 | -0.021 | -0.002 | 12.724 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 207 | LEU | 0 | 0.014 | 0.019 | 6.304 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 208 | LEU | 0 | 0.004 | 0.000 | 10.278 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 209 | SER | 0 | -0.043 | -0.032 | 12.836 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 210 | GLU | -1 | -0.795 | -0.878 | 9.948 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 211 | LYS | 1 | 0.828 | 0.890 | 6.089 | -1.315 | -1.315 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 212 | ALA | 0 | 0.022 | 0.015 | 10.891 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 213 | LYS | 1 | 0.870 | 0.918 | 12.690 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 214 | GLU | -1 | -0.842 | -0.902 | 8.650 | 0.843 | 0.843 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 215 | PHE | 0 | 0.068 | 0.042 | 13.067 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 216 | LEU | 0 | -0.005 | -0.009 | 15.152 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 217 | MET | 0 | -0.057 | -0.023 | 16.066 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 218 | GLU | -1 | -0.960 | -0.981 | 12.664 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 219 | ASN | 0 | -0.090 | -0.051 | 17.013 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 220 | ARG | 1 | 0.804 | 0.884 | 20.107 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 221 | VAL | 0 | 0.017 | 0.021 | 20.896 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 222 | GLN | 0 | -0.036 | -0.037 | 23.264 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 223 | SER | 0 | -0.048 | -0.028 | 26.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 224 | PHE | 0 | -0.005 | 0.005 | 22.016 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 225 | TYR | 0 | 0.033 | 0.005 | 25.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 226 | GLN | 0 | -0.046 | -0.033 | 22.815 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 227 | GLN | 0 | -0.048 | -0.052 | 22.819 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 228 | GLU | -1 | -0.866 | -0.926 | 23.513 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 229 | LEU | 0 | -0.001 | -0.003 | 18.504 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 230 | GLU | -1 | -0.802 | -0.894 | 18.720 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 231 | MET | 0 | -0.047 | -0.025 | 20.606 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 232 | VAL | 0 | -0.020 | 0.011 | 15.441 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 233 | GLU | -1 | -0.857 | -0.908 | 14.423 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 234 | SER | 0 | 0.040 | 0.023 | 11.123 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 235 | LEU | 0 | -0.030 | -0.006 | 11.670 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 236 | LEU | 0 | -0.008 | -0.005 | 13.945 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 237 | SER | 0 | -0.057 | -0.072 | 13.209 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 238 | LEU | 0 | -0.026 | 0.008 | 8.878 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 239 | ALA | 0 | 0.044 | 0.015 | 11.854 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 240 | ASN | 0 | -0.015 | 0.005 | 15.172 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 241 | GLN | 0 | 0.007 | 0.000 | 12.905 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 242 | PRO | 0 | 0.000 | -0.026 | 16.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 243 | VAL | 0 | 0.016 | 0.023 | 16.986 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 244 | ILE | 0 | -0.011 | -0.001 | 18.191 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 245 | HIS | 0 | -0.062 | -0.035 | 20.811 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 246 | SER | 0 | -0.086 | -0.037 | 22.770 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 258 | THR | 0 | 0.020 | -0.006 | 29.488 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 259 | THR | 0 | 0.048 | 0.018 | 24.648 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 260 | SER | 0 | 0.024 | 0.014 | 24.946 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 261 | LYS | 1 | 0.972 | 0.983 | 25.819 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 262 | ALA | 0 | 0.016 | 0.028 | 23.244 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 263 | ILE | 0 | 0.020 | 0.003 | 20.424 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 264 | HIS | 0 | -0.017 | -0.013 | 21.583 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 265 | SER | 0 | 0.006 | 0.004 | 23.725 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 266 | ILE | 0 | 0.007 | 0.016 | 15.945 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 267 | PHE | 0 | 0.052 | 0.007 | 17.085 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 268 | LYS | 1 | 0.826 | 0.930 | 20.225 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 269 | ASN | 0 | -0.052 | -0.042 | 20.804 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 270 | ALA | 0 | 0.007 | 0.007 | 16.526 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 271 | ILE | 0 | -0.011 | -0.007 | 18.191 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 272 | GLN | 0 | 0.011 | 0.011 | 20.641 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 273 | LEU | 0 | 0.030 | 0.017 | 16.507 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 274 | LEU | 0 | -0.081 | -0.046 | 15.938 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 275 | GLN | 0 | -0.031 | -0.018 | 19.822 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 276 | GLU | -1 | -0.946 | -0.976 | 21.712 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 277 | LYS | 1 | 0.830 | 0.909 | 14.656 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 278 | GLY | 0 | 0.022 | 0.014 | 21.034 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 279 | LEU | 0 | 0.010 | 0.010 | 17.393 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 280 | VAL | 0 | -0.035 | -0.012 | 20.964 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 281 | PHE | 0 | -0.043 | -0.022 | 23.723 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 282 | GLN | 0 | -0.009 | -0.018 | 27.304 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 283 | LYS | 1 | 0.853 | 0.927 | 30.112 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 284 | ASP | -1 | -0.921 | -0.943 | 33.941 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 285 | ASP | -1 | -0.827 | -0.932 | 34.234 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 286 | GLY | 0 | 0.012 | 0.015 | 36.866 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 287 | PHE | 0 | -0.052 | -0.022 | 33.098 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 288 | ASP | -1 | -0.820 | -0.907 | 30.756 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 289 | ASN | 0 | 0.014 | 0.013 | 28.341 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 290 | LEU | 0 | -0.027 | 0.006 | 27.849 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 291 | TYR | 0 | 0.014 | 0.015 | 24.978 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 292 | TYR | 0 | -0.003 | -0.029 | 26.787 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 293 | VAL | 0 | 0.051 | 0.032 | 21.830 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 294 | THR | 0 | -0.009 | -0.027 | 24.210 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 295 | ARG | 1 | 0.875 | 0.937 | 21.164 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 296 | GLU | -1 | -0.767 | -0.886 | 24.262 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 297 | ASP | -1 | -0.756 | -0.848 | 26.703 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 298 | LYS | 1 | 0.900 | 0.939 | 26.804 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 299 | ASP | -1 | -0.854 | -0.891 | 31.900 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 300 | LEU | 0 | -0.005 | -0.002 | 30.185 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 301 | HIS | 0 | 0.005 | -0.002 | 27.804 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 302 | ARG | 1 | 0.901 | 0.936 | 32.633 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 303 | LYS | 1 | 0.824 | 0.903 | 36.227 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 304 | ILE | 0 | 0.032 | 0.015 | 33.006 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 305 | HIS | 0 | -0.005 | -0.006 | 35.267 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 306 | ARG | 1 | 0.895 | 0.935 | 36.753 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 307 | ILE | 0 | -0.038 | -0.024 | 38.368 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 308 | ILE | 0 | 0.025 | 0.013 | 35.275 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 309 | GLN | 0 | -0.041 | -0.027 | 39.705 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 310 | GLN | 0 | -0.041 | -0.002 | 42.005 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 311 | ASP | -1 | -0.755 | -0.855 | 43.686 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 312 | CYS | 0 | -0.075 | -0.054 | 40.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 313 | GLN | 0 | -0.043 | -0.026 | 43.704 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 314 | LYS | 1 | 0.812 | 0.910 | 44.266 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 315 | PRO | 0 | 0.002 | -0.008 | 48.914 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 316 | ASN | 0 | 0.034 | 0.002 | 50.877 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 317 | HIS | 0 | -0.011 | 0.014 | 52.308 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 318 | MET | 0 | -0.072 | -0.032 | 48.935 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 319 | GLU | -1 | -0.860 | -0.912 | 44.854 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 320 | LYS | 1 | 0.844 | 0.910 | 45.203 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 321 | GLY | 0 | 0.044 | 0.038 | 41.443 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 323 | HIS | 0 | 0.098 | 0.069 | 36.479 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 324 | PHE | 0 | 0.066 | 0.024 | 30.329 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 325 | LEU | 0 | 0.030 | 0.004 | 35.658 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 326 | HIS | 0 | -0.040 | -0.013 | 37.758 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 327 | ILE | 0 | 0.064 | 0.015 | 35.504 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 328 | LEU | 0 | -0.022 | -0.001 | 33.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 329 | ALA | 0 | -0.021 | 0.001 | 36.776 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 330 | CYS | 0 | -0.040 | -0.015 | 40.373 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 331 | ALA | 0 | 0.037 | 0.024 | 36.006 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 332 | ARG | 1 | 0.750 | 0.854 | 33.678 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 333 | LEU | 0 | -0.033 | -0.008 | 38.936 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 334 | SER | 0 | -0.075 | -0.051 | 41.090 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 335 | ILE | 0 | -0.064 | -0.024 | 36.018 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 336 | ARG | 1 | 0.831 | 0.881 | 32.010 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 337 | PRO | 0 | 0.049 | 0.038 | 36.749 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 338 | GLY | 0 | 0.019 | 0.016 | 35.150 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 339 | LEU | 0 | -0.033 | -0.003 | 31.230 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 340 | SER | 0 | 0.067 | 0.034 | 27.703 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 341 | GLU | -1 | -0.781 | -0.901 | 30.213 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 342 | ALA | 0 | 0.050 | 0.045 | 24.619 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 343 | VAL | 0 | -0.007 | -0.006 | 26.020 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 344 | LEU | 0 | -0.035 | -0.016 | 27.418 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 345 | GLN | 0 | -0.032 | -0.028 | 25.749 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 346 | GLN | 0 | -0.011 | -0.012 | 21.726 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 347 | VAL | 0 | -0.052 | -0.023 | 25.328 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 348 | LEU | 0 | -0.043 | -0.022 | 28.477 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 349 | GLU | -1 | -0.773 | -0.877 | 23.052 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 350 | LEU | 0 | -0.037 | -0.001 | 24.997 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 351 | LEU | 0 | -0.045 | -0.028 | 26.696 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 352 | GLU | -1 | -0.790 | -0.866 | 28.303 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 353 | ASP | -1 | -0.819 | -0.903 | 23.580 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 354 | GLN | 0 | -0.161 | -0.099 | 26.941 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 355 | SER | 0 | -0.041 | -0.006 | 29.840 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 356 | ASP | -1 | -0.828 | -0.891 | 32.328 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 357 | ILE | 0 | -0.116 | -0.057 | 31.904 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 358 | VAL | 0 | 0.004 | -0.001 | 33.488 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 359 | SER | 0 | -0.012 | -0.023 | 31.812 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 360 | THR | 0 | -0.064 | -0.035 | 34.406 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 361 | MET | 0 | -0.024 | -0.021 | 36.849 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 362 | GLU | -1 | -0.894 | -0.941 | 32.283 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 363 | HIS | 0 | -0.019 | -0.015 | 31.292 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 364 | TYR | 0 | -0.067 | -0.049 | 34.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 365 | TYR | 0 | 0.011 | 0.000 | 30.155 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 366 | THR | 0 | -0.022 | -0.020 | 36.930 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 367 | ALA | 0 | 0.027 | 0.006 | 37.377 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 368 | PHE | 0 | -0.027 | 0.002 | 34.035 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |