Project name: f55f96d83b15a2c [mutate: QK194A]

Status: done

Started: 2025-02-14 01:25:49
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) 0.409463 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                                        (00:00:30)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:56)
Show buried residues

Minimal score value
-2.721
Maximal score value
3.677
Average score
0.3814
Total score value
51.493

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 0.2254
121 I A 1.0988
122 D A -0.9461
123 V A -0.1338
124 K A -0.9538
125 Y A 0.1212
126 I A 1.2347
127 G A 0.4911
128 V A 1.2384
129 K A -0.7071
130 S A 0.0823
131 A A 0.5504
132 Y A 1.8168
133 V A 1.6882
134 S A 0.3791
135 Y A 0.2285
136 D A -1.0950
137 V A -0.4308
138 Q A -1.9681
139 K A -2.7210
140 R A -2.2768
141 T A -0.1769
142 I A 2.2571
143 Y A 2.7510
144 L A 2.5417
145 N A 0.4528
146 I A 1.6779
147 T A 0.2452
148 N A -0.2653
149 T A -0.1393
150 L A 0.5905
151 N A -0.2441
152 I A 0.8310
153 T A -0.5528
154 N A -1.9505
155 N A -2.0627
156 N A -1.2304
157 Y A 1.1210
158 Y A 2.0330
159 S A 1.3085
160 V A 1.2083
161 E A -1.0343
162 V A 0.1487
163 E A -1.6184
164 N A -1.2067
165 I A -0.1377
166 T A 0.0161
167 A A 0.0544
168 Q A 0.1049
169 V A 1.3529
170 Q A 0.7616
171 F A 1.2259
172 S A -0.1963
173 K A -0.9658
174 T A 0.3782
175 V A 2.1949
176 I A 2.1869
177 G A -0.1041
178 K A -1.8650
179 A A -1.0091
180 R A -1.6565
181 L A 0.1929
182 N A -1.0881
183 N A -0.6510
184 I A 1.7314
185 T A 1.9271
186 I A 3.6770
187 I A 3.0418
188 G A 1.9392
189 P A 1.0598
190 L A 1.0387
191 D A -0.6692
192 M A -0.1652
193 K A -1.8787
194 K A -1.7724 mutated: QK194A
195 I A 0.3368
196 D A -0.6956
197 Y A 1.1730
198 T A 0.8192
199 V A 1.9058
200 P A 0.8946
201 T A 1.6748
202 V A 2.8020
203 I A 2.6293
204 A A 0.3352
205 E A -1.3414
206 E A -1.9138
207 M A -0.0014
208 S A 0.0978
209 Y A 1.6102
210 M A 1.8462
211 Y A 1.6303
212 D A 0.1860
213 F A 1.7840
214 C A 1.0579
215 T A 1.3466
216 L A 2.5142
217 I A 3.0151
218 S A 2.0280
219 I A 1.8677
220 K A -0.3180
221 V A 0.7422
222 H A -0.2361
223 N A 0.0876
224 I A 2.0137
225 V A 2.9730
226 L A 3.2130
227 M A 2.4280
228 M A 0.6336
229 Q A 0.1494
230 V A 1.4862
231 T A 1.3828
232 V A 2.4395
233 T A 0.7206
234 T A 0.5230
235 T A 0.7408
236 Y A 1.5193
237 F A 1.8140
238 G A -0.1346
239 H A -1.4985
240 S A -1.5689
241 E A -2.2650
242 Q A -0.8286
243 I A 0.5966
244 S A -0.0690
245 Q A -1.7610
246 E A -2.6813
247 R A -2.5238
248 Y A -0.5882
249 Q A -0.6851
250 Y A 0.8975
251 V A 0.6908
252 D A -1.1293
253 C A 0.0345
254 G A -0.2405
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Laboratory of Theory of Biopolymers 2018