Project name: f968a6552e9f834 [mutate: QK194A]

Status: done

Started: 2025-02-14 01:50:08
Settings
Chain sequence(s) A: SIDVKYIGVKSAYVSYDVQKRTIYLNITNTLNITNNNYYSVEVENITAQVQFSKTVIGKARLNNITIIGPLDMKQIDYTVPTVIAEEMSYMYDFCTLISIKVHNIVLMMQVTVTTTYFGHSEQISQERYQYVDCG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues QK194A
Energy difference between WT (input) and mutated protein (by FoldX) 0.254591 kcal/mol
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:25)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:30)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)
Show buried residues

Minimal score value
-2.9636
Maximal score value
3.0628
Average score
0.3686
Total score value
49.7639

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
120 S A 0.7925
121 I A 1.3817
122 D A -0.4576
123 V A 0.9593
124 K A -0.1043
125 Y A 1.5934
126 I A 1.8695
127 G A 0.9244
128 V A 1.2990
129 K A -0.6534
130 S A -0.1931
131 A A 0.5814
132 Y A 1.6811
133 V A 1.8764
134 S A 0.6834
135 Y A 0.6403
136 D A -1.0777
137 V A -0.4441
138 Q A -2.1973
139 K A -2.8199
140 R A -2.3359
141 T A -0.0897
142 I A 2.4046
143 Y A 3.0415
144 L A 2.5570
145 N A 0.4370
146 I A 1.4136
147 T A -0.0162
148 N A -0.7115
149 T A 0.0336
150 L A 0.9836
151 N A -0.1350
152 I A 0.4424
153 T A -0.5695
154 N A -2.0542
155 N A -1.9538
156 N A -1.2117
157 Y A 1.1478
158 Y A 1.7754
159 S A 1.3535
160 V A 1.4981
161 E A -0.9233
162 V A 0.3609
163 E A -1.4236
164 N A -1.0133
165 I A 1.1918
166 T A 0.1958
167 A A 0.3984
168 Q A -0.4425
169 V A 0.8163
170 Q A -0.2043
171 F A 1.3848
172 S A 0.4561
173 K A -0.8357
174 T A 0.2316
175 V A 1.2050
176 I A 1.5109
177 G A -0.2723
178 K A -1.6294
179 A A -0.9044
180 R A -1.7439
181 L A -0.5874
182 N A -1.3429
183 N A -0.4100
184 I A 1.3747
185 T A 1.7259
186 I A 2.6755
187 I A 3.0628
188 G A 1.4496
189 P A 0.6482
190 L A 1.0751
191 D A -1.1624
192 M A -0.6663
193 K A -2.6033
194 K A -2.1620 mutated: QK194A
195 I A -0.4237
196 D A -1.5495
197 Y A 0.8163
198 T A 0.9777
199 V A 1.8926
200 P A 1.0796
201 T A 1.5380
202 V A 2.3919
203 I A 1.7822
204 A A 0.0834
205 E A -1.6942
206 E A -1.8098
207 M A -0.0436
208 S A 0.7976
209 Y A 2.0625
210 M A 1.9952
211 Y A 1.7170
212 D A 0.6941
213 F A 2.0406
214 C A 1.2957
215 T A 1.5054
216 L A 2.1078
217 I A 2.0092
218 S A 1.4250
219 I A 1.5299
220 K A -0.3816
221 V A 0.8676
222 H A -0.2369
223 N A -0.1182
224 I A 2.5506
225 V A 2.8531
226 L A 2.8423
227 M A 2.0198
228 M A 1.3431
229 Q A -0.3651
230 V A 0.8854
231 T A 1.1774
232 V A 1.8482
233 T A 1.1475
234 T A 0.8401
235 T A 1.2229
236 Y A 1.8935
237 F A 2.0040
238 G A 0.1183
239 H A -1.3593
240 S A -1.6235
241 E A -2.3614
242 Q A -1.1347
243 I A 0.7377
244 S A -0.2027
245 Q A -1.9452
246 E A -2.9636
247 R A -2.5226
248 Y A -0.5238
249 Q A -0.2621
250 Y A 1.1647
251 V A 1.1195
252 D A -0.5278
253 C A 0.1129
254 G A -0.4591
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018