Project name: 7e8ac4e55ca75ed [mutate: QK194A]

Status: done

Started: 2025-02-14 02:06:11
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) 0.120266 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                                                       (00:00:26)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:34)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:57)
Show buried residues

Minimal score value
-2.7931
Maximal score value
3.5429
Average score
0.4158
Total score value
56.1373

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 0.4400
121 I A 1.4927
122 D A -0.4932
123 V A 0.9584
124 K A -0.5011
125 Y A 0.9323
126 I A 0.7560
127 G A 0.3351
128 V A 0.9972
129 K A -0.8794
130 S A -0.1913
131 A A 0.3672
132 Y A 1.5996
133 V A 1.5444
134 S A 0.4679
135 Y A 0.5864
136 D A -0.9381
137 V A -0.4536
138 Q A -2.2299
139 K A -2.7931
140 R A -2.2771
141 T A -0.0173
142 I A 2.3098
143 Y A 3.0473
144 L A 2.6429
145 N A 0.8341
146 I A 1.5064
147 T A 0.0333
148 N A -0.5727
149 T A -0.5850
150 L A 0.1695
151 N A -0.5034
152 I A 0.2153
153 T A -0.7411
154 N A -2.0340
155 N A -2.0814
156 N A -1.2340
157 Y A 1.1542
158 Y A 1.9879
159 S A 1.4490
160 V A 1.6033
161 E A -0.7226
162 V A 0.1265
163 E A -1.4049
164 N A -0.7999
165 I A 0.6580
166 T A 0.3876
167 A A 0.3398
168 Q A 0.1081
169 V A 1.1070
170 Q A 0.7253
171 F A 1.2824
172 S A -0.3849
173 K A -0.9440
174 T A 0.3730
175 V A 2.0229
176 I A 2.0062
177 G A -0.1056
178 K A -1.4772
179 A A -0.9862
180 R A -1.5768
181 L A 0.0061
182 N A -0.9294
183 N A -0.4086
184 I A 1.7485
185 T A 1.8944
186 I A 3.5429
187 I A 3.0472
188 G A 1.9821
189 P A 1.0741
190 L A 1.0576
191 D A -0.6538
192 M A -0.2702
193 K A -1.9521
194 K A -1.7414 mutated: QK194A
195 I A 0.3216
196 D A -0.7439
197 Y A 1.4268
198 T A 0.9037
199 V A 2.4571
200 P A 1.3734
201 T A 1.6153
202 V A 2.8532
203 I A 2.4478
204 A A 0.1349
205 E A -1.7341
206 E A -2.1172
207 M A -0.0084
208 S A 0.3553
209 Y A 1.6342
210 M A 1.9280
211 Y A 1.8403
212 D A 0.4078
213 F A 1.8440
214 C A 1.0648
215 T A 1.2933
216 L A 2.2460
217 I A 2.8071
218 S A 1.7503
219 I A 1.6784
220 K A -0.4200
221 V A 0.6254
222 H A -0.4136
223 N A -0.3857
224 I A 1.4578
225 V A 2.6596
226 L A 2.7716
227 M A 2.5819
228 M A 1.2906
229 Q A 0.3423
230 V A 1.5187
231 T A 1.4263
232 V A 2.3810
233 T A 0.7326
234 T A 0.5427
235 T A 0.9253
236 Y A 1.6791
237 F A 1.8050
238 G A 0.0447
239 H A -1.4318
240 S A -1.7229
241 E A -2.2042
242 Q A -0.9226
243 I A 0.9674
244 S A 0.0140
245 Q A -1.2192
246 E A -1.7915
247 R A -1.9579
248 Y A -0.2456
249 Q A -0.5738
250 Y A 0.8374
251 V A 0.6096
252 D A -1.2032
253 C A -0.0471
254 G A -0.3529
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Laboratory of Theory of Biopolymers 2018