Project name: d06ccd830d70178 [mutate: QK194A]

Status: done

Started: 2025-02-14 01:35:54
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) -0.137792 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                                        (00:00:32)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:54)
Show buried residues

Minimal score value
-2.6984
Maximal score value
3.3032
Average score
0.4106
Total score value
55.4315

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 -0.1876
121 I A 0.8049
122 D A -0.8505
123 V A 0.5952
124 K A -0.7029
125 Y A 0.5357
126 I A 0.9797
127 G A 0.3862
128 V A 1.1451
129 K A -0.7762
130 S A -0.1621
131 A A 0.4909
132 Y A 1.5760
133 V A 1.3251
134 S A 0.3263
135 Y A 0.2891
136 D A -1.0088
137 V A -0.1556
138 Q A -1.9791
139 K A -2.6984
140 R A -2.2422
141 T A -0.1061
142 I A 2.4058
143 Y A 3.0685
144 L A 2.5158
145 N A 0.3494
146 I A 1.3319
147 T A 0.0080
148 N A -0.5583
149 T A -0.3988
150 L A 0.5356
151 N A -0.3225
152 I A 0.4367
153 T A -0.6370
154 N A -1.9876
155 N A -1.9449
156 N A -1.1851
157 Y A 1.1433
158 Y A 1.6431
159 S A 1.2548
160 V A 1.2752
161 E A -0.9995
162 V A 0.1115
163 E A -1.3660
164 N A -0.8398
165 I A 1.0578
166 T A 0.4170
167 A A 0.2864
168 Q A -0.8660
169 V A 0.1954
170 Q A -0.4730
171 F A 1.1096
172 S A -0.3710
173 K A -1.2939
174 T A 0.3567
175 V A 2.0282
176 I A 2.1047
177 G A -0.0115
178 K A -1.4339
179 A A -0.8424
180 R A -1.8040
181 L A 0.0891
182 N A -1.2028
183 N A -0.7978
184 I A 1.8294
185 T A 2.0246
186 I A 3.3032
187 I A 2.9534
188 G A 1.3366
189 P A 0.9485
190 L A 1.7260
191 D A 0.2852
192 M A 0.2856
193 K A -1.3771
194 K A -1.4373 mutated: QK194A
195 I A 0.4303
196 D A -0.5791
197 Y A 0.7796
198 T A 0.7668
199 V A 2.0496
200 P A 1.3488
201 T A 1.8636
202 V A 3.0648
203 I A 2.6254
204 A A 0.3813
205 E A -1.9827
206 E A -2.0914
207 M A 0.0858
208 S A 0.4462
209 Y A 1.6919
210 M A 2.0686
211 Y A 1.9071
212 D A 0.8061
213 F A 1.8758
214 C A 1.2083
215 T A 1.6254
216 L A 2.5932
217 I A 2.8263
218 S A 2.0867
219 I A 2.2735
220 K A 0.0789
221 V A 0.8751
222 H A -0.1382
223 N A -0.0131
224 I A 1.9927
225 V A 2.7765
226 L A 2.7390
227 M A 2.4978
228 M A 1.1277
229 Q A 1.3076
230 V A 2.2177
231 T A 1.4940
232 V A 2.1415
233 T A 0.9042
234 T A 0.7332
235 T A 1.0584
236 Y A 1.9356
237 F A 2.2526
238 G A 0.0308
239 H A -1.7363
240 S A -1.5448
241 E A -2.3079
242 Q A -1.0014
243 I A 0.5037
244 S A -0.0671
245 Q A -1.5635
246 E A -2.4838
247 R A -2.5706
248 Y A -0.7151
249 Q A -0.5996
250 Y A 0.7564
251 V A 0.7200
252 D A -1.1977
253 C A -0.1537
254 G A -0.6225
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018