Project name: 21cd8935590f243 [mutate: QK194A]

Status: done

Started: 2025-02-14 02:10:46
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) 0.537121 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                                                       (00:00:23)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:27)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:51)
Show buried residues

Minimal score value
-2.6843
Maximal score value
3.5078
Average score
0.4005
Total score value
54.0623

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 0.5470
121 I A 1.3543
122 D A -0.5538
123 V A 0.8262
124 K A -0.4094
125 Y A 1.2476
126 I A 1.6063
127 G A 0.5678
128 V A 1.2336
129 K A -0.7030
130 S A 0.0378
131 A A 0.7660
132 Y A 1.7486
133 V A 1.8953
134 S A 0.6556
135 Y A 0.7390
136 D A -0.7684
137 V A -0.1497
138 Q A -2.2797
139 K A -2.6843
140 R A -2.2247
141 T A 0.0497
142 I A 2.4804
143 Y A 2.9770
144 L A 2.4690
145 N A 0.5254
146 I A 0.8690
147 T A -0.2783
148 N A -0.6648
149 T A -0.4653
150 L A 0.4516
151 N A -0.3911
152 I A 0.2905
153 T A -0.7536
154 N A -2.0460
155 N A -2.1054
156 N A -1.2359
157 Y A 1.1205
158 Y A 1.6752
159 S A 1.2297
160 V A 1.1693
161 E A -0.9310
162 V A 0.1178
163 E A -1.6090
164 N A -1.1445
165 I A 0.1034
166 T A -0.1332
167 A A 0.2106
168 Q A 0.1484
169 V A 1.3927
170 Q A 0.7650
171 F A 1.3032
172 S A -0.3846
173 K A -0.9583
174 T A 0.3745
175 V A 2.1927
176 I A 2.1858
177 G A -0.1191
178 K A -1.7095
179 A A -1.0840
180 R A -1.5859
181 L A 0.1939
182 N A -0.9689
183 N A -0.3996
184 I A 1.7726
185 T A 1.9175
186 I A 3.5078
187 I A 2.9733
188 G A 1.8069
189 P A 1.0834
190 L A 1.0318
191 D A -0.8737
192 M A -0.1836
193 K A -1.9445
194 K A -1.9300 mutated: QK194A
195 I A 0.2740
196 D A -0.8259
197 Y A 1.3022
198 T A 0.8600
199 V A 2.4722
200 P A 1.3727
201 T A 1.6135
202 V A 2.6688
203 I A 2.4017
204 A A 0.1916
205 E A -1.5487
206 E A -2.0977
207 M A 0.0432
208 S A 0.4262
209 Y A 1.6550
210 M A 1.9481
211 Y A 1.7953
212 D A 0.2609
213 F A 1.7926
214 C A 1.0513
215 T A 1.2394
216 L A 2.4967
217 I A 2.9688
218 S A 1.7830
219 I A 1.8572
220 K A -0.5720
221 V A 0.6517
222 H A -0.2783
223 N A -0.2119
224 I A 1.8107
225 V A 2.8112
226 L A 3.0816
227 M A 2.6569
228 M A 1.2742
229 Q A 0.1215
230 V A 1.1281
231 T A 1.1608
232 V A 2.1927
233 T A 0.6593
234 T A 0.4916
235 T A 0.9261
236 Y A 1.6625
237 F A 2.0057
238 G A -0.1232
239 H A -1.4445
240 S A -1.6314
241 E A -2.3346
242 Q A -0.9996
243 I A 0.8523
244 S A -0.0557
245 Q A -1.5487
246 E A -2.5376
247 R A -2.3130
248 Y A -0.3743
249 Q A -0.6712
250 Y A 0.7862
251 V A 0.5075
252 D A -1.2266
253 C A -0.0595
254 G A -0.2792
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Laboratory of Theory of Biopolymers 2018