Project name: 432c2b70099ce14 [mutate: TS185A]

Status: done

Started: 2025-02-14 01:57:27
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 TS185A
Energy difference between WT (input) and mutated protein (by FoldX) 0.413428 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                                        (00:00:27)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:52)
Show buried residues

Minimal score value
-2.7127
Maximal score value
3.5532
Average score
0.4029
Total score value
54.386

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 0.5720
121 I A 1.7567
122 D A -0.4233
123 V A 0.8837
124 K A -0.5936
125 Y A 1.0208
126 I A 1.0145
127 G A 0.3680
128 V A 1.1126
129 K A -0.8094
130 S A -0.1545
131 A A 0.5013
132 Y A 1.5772
133 V A 1.5923
134 S A 0.4857
135 Y A 0.5954
136 D A -0.8978
137 V A -0.2779
138 Q A -2.1565
139 K A -2.7127
140 R A -2.2655
141 T A -0.0815
142 I A 2.2960
143 Y A 3.0146
144 L A 2.4839
145 N A 0.5805
146 I A 1.0494
147 T A -0.1822
148 N A -0.6112
149 T A -0.3624
150 L A 0.4839
151 N A -0.1900
152 I A 0.7432
153 T A -0.5165
154 N A -1.9045
155 N A -2.0487
156 N A -1.2288
157 Y A 1.1188
158 Y A 1.9054
159 S A 1.2727
160 V A 1.2386
161 E A -0.9139
162 V A 0.1523
163 E A -1.5881
164 N A -1.1091
165 I A 0.1720
166 T A -0.1197
167 A A 0.1317
168 Q A 0.1200
169 V A 1.1095
170 Q A 0.6850
171 F A 1.1892
172 S A -0.1992
173 K A -0.9717
174 T A 0.3681
175 V A 2.2089
176 I A 2.1985
177 G A -0.1062
178 K A -1.7039
179 A A -0.9815
180 R A -1.5673
181 L A 0.2360
182 N A -0.9537
183 N A -0.6447
184 I A 1.6629
185 S A 1.7409 mutated: TS185A
186 I A 3.5532
187 I A 2.9881
188 G A 1.8320
189 P A 0.9988
190 L A 0.9916
191 D A -0.8396
192 M A -0.1302
193 K A -1.7265
194 Q A -1.5034
195 I A 0.3924
196 D A -0.5812
197 Y A 1.1834
198 T A 0.9524
199 V A 2.1454
200 P A 1.2708
201 T A 1.7941
202 V A 2.6503
203 I A 2.4222
204 A A 0.1710
205 E A -1.5163
206 E A -2.0792
207 M A -0.0827
208 S A 0.1397
209 Y A 1.5721
210 M A 1.8037
211 Y A 1.8623
212 D A 0.4504
213 F A 1.9199
214 C A 1.1417
215 T A 1.3552
216 L A 2.4900
217 I A 3.0206
218 S A 1.9884
219 I A 1.8329
220 K A -0.4672
221 V A 0.6796
222 H A -0.2710
223 N A -0.2967
224 I A 1.9062
225 V A 2.9453
226 L A 3.3558
227 M A 2.3938
228 M A 0.9229
229 Q A 0.5323
230 V A 1.4427
231 T A 1.1674
232 V A 2.3458
233 T A 0.8896
234 T A 0.8422
235 T A 0.8659
236 Y A 1.6936
237 F A 1.8324
238 G A -0.1325
239 H A -1.4199
240 S A -1.5639
241 E A -2.2939
242 Q A -0.8726
243 I A 0.7063
244 S A -0.2087
245 Q A -1.6037
246 E A -2.7124
247 R A -2.4104
248 Y A -0.4253
249 Q A -0.6817
250 Y A 0.8422
251 V A 0.5966
252 D A -1.2599
253 C A -0.1556
254 G A -0.6289
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Laboratory of Theory of Biopolymers 2018