Project name: 142a05e0d37bbd8 [mutate: TS185A]

Status: done

Started: 2025-02-14 01:30:16
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) 0.694649 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                                                       (00:00:21)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:23)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:46)
Show buried residues

Minimal score value
-2.8907
Maximal score value
3.4105
Average score
0.4249
Total score value
57.3608

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 0.0181
121 I A 0.9857
122 D A -0.7695
123 V A 0.4319
124 K A -0.6517
125 Y A 0.4460
126 I A 1.2732
127 G A 0.4832
128 V A 1.1765
129 K A -0.8213
130 S A 0.2234
131 A A 0.7800
132 Y A 1.8800
133 V A 2.4884
134 S A 0.8996
135 Y A 0.7887
136 D A -1.2389
137 V A -0.3103
138 Q A -2.0623
139 K A -2.8907
140 R A -2.2498
141 T A -0.1105
142 I A 2.2923
143 Y A 3.0850
144 L A 2.6360
145 N A 0.7901
146 I A 1.6497
147 T A 0.2716
148 N A -0.7150
149 T A -0.2846
150 L A 0.4623
151 N A -0.3011
152 I A 0.2096
153 T A -0.8998
154 N A -1.8015
155 N A -2.0986
156 N A -1.2462
157 Y A 1.0777
158 Y A 1.8880
159 S A 0.9295
160 V A 0.7771
161 E A -1.2245
162 V A 0.1867
163 E A -1.5906
164 N A -1.1011
165 I A 0.2598
166 T A 0.1121
167 A A 0.3709
168 Q A 0.2345
169 V A 1.4548
170 Q A 0.7768
171 F A 1.3280
172 S A -0.3644
173 K A -1.0068
174 T A 0.5672
175 V A 2.2253
176 I A 2.2864
177 G A -0.1228
178 K A -1.7030
179 A A -1.3431
180 R A -2.2737
181 L A -0.2996
182 N A -1.3668
183 N A -0.9561
184 I A 1.6037
185 S A 1.7338 mutated: TS185A
186 I A 3.4105
187 I A 2.7945
188 G A 1.2585
189 P A 1.1951
190 L A 1.9207
191 D A 0.1654
192 M A 0.3060
193 K A -1.1860
194 Q A -0.9803
195 I A 0.5800
196 D A -0.5154
197 Y A 0.8965
198 T A 1.0363
199 V A 2.2973
200 P A 1.3605
201 T A 1.8975
202 V A 3.0936
203 I A 2.6365
204 A A 0.4086
205 E A -1.9829
206 E A -2.0974
207 M A 0.0597
208 S A 0.4781
209 Y A 1.6998
210 M A 2.0678
211 Y A 1.8952
212 D A 0.7985
213 F A 1.9789
214 C A 1.1606
215 T A 1.5605
216 L A 2.6434
217 I A 2.9322
218 S A 1.9328
219 I A 2.4509
220 K A 0.0552
221 V A 0.8227
222 H A -0.3484
223 N A 0.2285
224 I A 1.9252
225 V A 2.8463
226 L A 2.4212
227 M A 2.0808
228 M A 0.9361
229 Q A 0.5205
230 V A 1.8495
231 T A 1.1647
232 V A 1.7233
233 T A 0.7565
234 T A 0.7696
235 T A 0.8632
236 Y A 1.6038
237 F A 1.6964
238 G A -0.2219
239 H A -1.5498
240 S A -1.5856
241 E A -2.3431
242 Q A -1.1313
243 I A 0.2917
244 S A -0.0207
245 Q A -1.9032
246 E A -2.3197
247 R A -2.3588
248 Y A -0.2888
249 Q A -0.3905
250 Y A 1.1185
251 V A 0.7164
252 D A -1.2134
253 C A -0.1675
254 G A -0.6198
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Laboratory of Theory of Biopolymers 2018