Project name: 6f6f5cc41000b49 [mutate: TS185A]

Status: done

Started: 2025-02-14 01:53:42
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) 0.508925 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                                                       (00:00:20)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:21)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)
Show buried residues

Minimal score value
-2.6877
Maximal score value
3.3994
Average score
0.4154
Total score value
56.0753

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 0.6159
121 I A 1.6194
122 D A -0.3129
123 V A 0.8881
124 K A -0.3327
125 Y A 0.6300
126 I A 1.1829
127 G A 0.6226
128 V A 1.1644
129 K A -0.6365
130 S A -0.0935
131 A A 0.5454
132 Y A 1.6719
133 V A 1.7594
134 S A 0.5671
135 Y A 0.6796
136 D A -0.8247
137 V A -0.1841
138 Q A -1.9647
139 K A -2.6877
140 R A -2.2151
141 T A -0.0114
142 I A 2.2917
143 Y A 2.8822
144 L A 2.5020
145 N A 0.4933
146 I A 1.0827
147 T A -0.1665
148 N A -0.6747
149 T A -0.3403
150 L A 0.6992
151 N A -0.2969
152 I A 0.2941
153 T A -0.7800
154 N A -2.0744
155 N A -2.1152
156 N A -1.2295
157 Y A 1.1293
158 Y A 1.9566
159 S A 1.3841
160 V A 1.3690
161 E A -1.0705
162 V A 0.0688
163 E A -1.6793
164 N A -1.4405
165 I A -0.2707
166 T A -0.2665
167 A A 0.0341
168 Q A -0.0882
169 V A 1.3063
170 Q A 0.7020
171 F A 1.2779
172 S A -0.3876
173 K A -0.9583
174 T A 0.3712
175 V A 2.2102
176 I A 2.2165
177 G A -0.1066
178 K A -1.7318
179 A A -1.1089
180 R A -1.6194
181 L A 0.1863
182 N A -0.9563
183 N A -0.4532
184 I A 1.6678
185 S A 1.7146 mutated: TS185A
186 I A 3.3994
187 I A 2.9661
188 G A 1.8415
189 P A 1.0546
190 L A 1.0081
191 D A -0.6712
192 M A -0.1322
193 K A -1.7018
194 Q A -1.3396
195 I A 0.3764
196 D A -0.7625
197 Y A 1.0575
198 T A 0.8575
199 V A 2.1126
200 P A 0.9585
201 T A 1.7220
202 V A 2.8202
203 I A 2.4679
204 A A 0.1378
205 E A -1.6855
206 E A -2.0866
207 M A -0.1345
208 S A 0.1534
209 Y A 1.5789
210 M A 1.8025
211 Y A 1.8754
212 D A 0.5407
213 F A 1.8408
214 C A 1.5311
215 T A 1.6385
216 L A 2.6857
217 I A 3.0715
218 S A 1.8802
219 I A 1.4040
220 K A -0.5094
221 V A 0.5625
222 H A -0.2794
223 N A -0.0247
224 I A 1.5474
225 V A 2.7420
226 L A 2.9598
227 M A 2.3139
228 M A 0.9571
229 Q A 0.3558
230 V A 1.2875
231 T A 1.0798
232 V A 2.2282
233 T A 0.9250
234 T A 0.6977
235 T A 0.8197
236 Y A 1.3808
237 F A 1.8521
238 G A -0.1659
239 H A -1.4827
240 S A -1.6188
241 E A -2.2189
242 Q A -0.9312
243 I A 0.7972
244 S A 0.3161
245 Q A -1.2337
246 E A -1.6549
247 R A -1.9966
248 Y A -0.2376
249 Q A -0.4586
250 Y A 0.8702
251 V A 1.1298
252 D A -0.9943
253 C A 0.2656
254 G A -0.1831
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Laboratory of Theory of Biopolymers 2018