Project name: 3acbb67ae461ae9 [mutate: QK194A]

Status: done

Started: 2025-02-14 01:45:59
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) 0.271041 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                                                       (00:00:20)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:28)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)
Show buried residues

Minimal score value
-2.6219
Maximal score value
3.5775
Average score
0.4849
Total score value
65.4576

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 0.4410
121 I A 1.4397
122 D A -0.5506
123 V A 0.9211
124 K A -0.2649
125 Y A 1.1031
126 I A 1.8209
127 G A 0.6861
128 V A 1.2729
129 K A -0.8625
130 S A 0.0151
131 A A 0.5647
132 Y A 1.6766
133 V A 1.7723
134 S A 0.6464
135 Y A 0.8094
136 D A -0.7315
137 V A 0.4020
138 Q A -1.8381
139 K A -2.6219
140 R A -2.3456
141 T A 0.1000
142 I A 2.4441
143 Y A 3.4343
144 L A 2.7043
145 N A 0.8671
146 I A 1.7350
147 T A 0.2152
148 N A -0.3324
149 T A -0.0261
150 L A 0.8255
151 N A -0.2168
152 I A 0.4402
153 T A -0.8954
154 N A -1.9406
155 N A -2.0969
156 N A -1.2575
157 Y A 1.0306
158 Y A 1.9341
159 S A 1.2826
160 V A 1.5386
161 E A -0.9690
162 V A 0.2417
163 E A -1.5616
164 N A -1.2156
165 I A 0.2523
166 T A 0.1926
167 A A 0.1532
168 Q A 0.1596
169 V A 1.3288
170 Q A 0.7413
171 F A 1.2179
172 S A -0.1986
173 K A -0.9862
174 T A 0.3880
175 V A 2.2233
176 I A 2.1098
177 G A -0.1402
178 K A -1.7343
179 A A -1.1619
180 R A -1.7583
181 L A -0.0275
182 N A -1.0681
183 N A -0.7722
184 I A 1.9609
185 T A 1.9903
186 I A 3.5775
187 I A 3.2243
188 G A 1.8078
189 P A 1.3933
190 L A 1.2412
191 D A -0.7104
192 M A -0.2021
193 K A -2.0480
194 K A -1.7728 mutated: QK194A
195 I A 0.2955
196 D A -0.6494
197 Y A 1.1509
198 T A 0.9949
199 V A 1.8698
200 P A 1.2400
201 T A 1.7295
202 V A 2.6704
203 I A 2.5493
204 A A 0.3526
205 E A -1.2082
206 E A -1.8646
207 M A -0.0115
208 S A 0.2460
209 Y A 1.5833
210 M A 1.8165
211 Y A 1.8236
212 D A 0.4252
213 F A 1.9512
214 C A 1.3382
215 T A 1.5751
216 L A 2.6673
217 I A 2.9771
218 S A 1.4994
219 I A 1.3121
220 K A -0.5208
221 V A 0.5520
222 H A -0.1521
223 N A 0.0903
224 I A 2.0964
225 V A 3.0912
226 L A 3.3972
227 M A 2.4646
228 M A 1.0565
229 Q A 0.5464
230 V A 1.9760
231 T A 1.3837
232 V A 2.3864
233 T A 0.9333
234 T A 0.8619
235 T A 0.9341
236 Y A 1.6377
237 F A 1.9617
238 G A -0.1323
239 H A -1.3733
240 S A -1.4598
241 E A -2.1988
242 Q A -0.7650
243 I A 1.0371
244 S A 0.1323
245 Q A -1.2899
246 E A -2.4384
247 R A -2.4141
248 Y A -0.5284
249 Q A -0.6830
250 Y A 1.1074
251 V A 0.7089
252 D A -1.0942
253 C A 0.2624
254 G A -0.4631
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Laboratory of Theory of Biopolymers 2018