Project name: eab62ec282f378a [mutate: QK194A]

Status: done

Started: 2025-02-14 02:01:32
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) -0.0428824 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                                                       (00:00:28)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:32)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:01)
Show buried residues

Minimal score value
-2.679
Maximal score value
3.6386
Average score
0.3906
Total score value
52.7303

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 0.5081
121 I A 1.6448
122 D A -0.4216
123 V A 0.9400
124 K A -0.3654
125 Y A 1.1360
126 I A 1.1335
127 G A 0.5412
128 V A 1.1943
129 K A -0.6371
130 S A -0.1442
131 A A 0.2502
132 Y A 1.3656
133 V A 1.4806
134 S A 0.4083
135 Y A 0.5926
136 D A -0.8782
137 V A -0.3064
138 Q A -2.1328
139 K A -2.6790
140 R A -2.2111
141 T A -0.0257
142 I A 2.2543
143 Y A 2.9613
144 L A 2.4638
145 N A 0.4328
146 I A 0.9558
147 T A -0.2284
148 N A -0.7812
149 T A -0.4045
150 L A 0.3171
151 N A -0.3336
152 I A 0.4925
153 T A -0.6310
154 N A -2.0004
155 N A -2.1084
156 N A -1.2469
157 Y A 1.1878
158 Y A 2.0022
159 S A 1.3582
160 V A 1.6135
161 E A -0.9229
162 V A 0.2438
163 E A -1.5779
164 N A -1.3135
165 I A 0.1429
166 T A -0.0883
167 A A 0.2511
168 Q A 0.1471
169 V A 1.3067
170 Q A 0.7259
171 F A 1.1809
172 S A -0.3743
173 K A -0.9299
174 T A 0.5646
175 V A 2.2059
176 I A 2.1644
177 G A -0.1174
178 K A -1.8607
179 A A -1.0317
180 R A -1.7106
181 L A 0.0850
182 N A -1.0822
183 N A -0.6766
184 I A 1.6695
185 T A 1.8890
186 I A 3.6386
187 I A 3.0189
188 G A 1.8432
189 P A 0.9948
190 L A 0.9887
191 D A -0.6597
192 M A -0.2669
193 K A -1.9733
194 K A -1.8609 mutated: QK194A
195 I A 0.1220
196 D A -0.7142
197 Y A 1.3952
198 T A 0.9172
199 V A 2.0747
200 P A 1.3819
201 T A 1.6313
202 V A 2.8571
203 I A 2.4379
204 A A 0.1754
205 E A -1.7019
206 E A -2.0922
207 M A -0.0018
208 S A 0.3155
209 Y A 1.6275
210 M A 1.9207
211 Y A 1.8524
212 D A 0.4487
213 F A 1.9203
214 C A 1.3765
215 T A 1.4344
216 L A 2.4973
217 I A 2.7712
218 S A 1.7917
219 I A 1.7261
220 K A -0.5075
221 V A 0.6729
222 H A -0.2542
223 N A -0.0688
224 I A 1.8760
225 V A 2.9091
226 L A 2.9061
227 M A 2.5063
228 M A 1.2932
229 Q A 0.0694
230 V A 1.0742
231 T A 1.1742
232 V A 2.2461
233 T A 0.6422
234 T A 0.4567
235 T A 0.7445
236 Y A 1.3667
237 F A 1.4238
238 G A -0.4617
239 H A -1.6093
240 S A -1.8214
241 E A -2.3118
242 Q A -0.9746
243 I A 0.8270
244 S A -0.0850
245 Q A -1.5333
246 E A -2.3901
247 R A -2.3143
248 Y A -0.3722
249 Q A -0.5516
250 Y A 0.9946
251 V A 1.2010
252 D A -0.8752
253 C A 0.1706
254 G A -0.1710
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Laboratory of Theory of Biopolymers 2018