Project name: 1WRA

Status: done

Started: 2025-12-01 03:34:49
Settings
Chain sequence(s) A: INVQEGGSDAIILESNGHFAMVDTGEDYDFPDGSDSRYPWREGIETSYKHVLTDRVFRRLKELSVQKLDFILVTHTHSDHIGNVDELLSTYPVDRVYLKKYSDSRITNSERLWDNLYGYDKVLQTATETGVSVIQNITQGDAHFQFGDMDIQLYNYENETDSSGELKKIWDDNSNSLISVVKVNGKKIYLGGDLDNVHGAEDKYGPLIGKVDLMKFNHHHDTNKSNTKDFIKNLSPSLIVQTSDSLPWKNGVDSEYVNWLKERGIERIN
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations Yes
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             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:14)
[INFO]       Auto_mut: Residue number 287 from chain A and a score of 1.089 (valine) selected for  
                       automated muatation                                                         (00:05:16)
[INFO]       Auto_mut: Residue number 242 from chain A and a score of 0.604 (leucine) selected for 
                       automated muatation                                                         (00:05:16)
[INFO]       Auto_mut: Residue number 281 from chain A and a score of 0.471 (leucine) selected for 
                       automated muatation                                                         (00:05:16)
[INFO]       Auto_mut: Residue number 283 from chain A and a score of 0.343 (tryptophan) selected  
                       for automated muatation                                                     (00:05:16)
[INFO]       Auto_mut: Residue number 275 from chain A and a score of 0.249 (valine) selected for  
                       automated muatation                                                         (00:05:16)
[INFO]       Auto_mut: Residue number 303 from chain A and a score of 0.205 (isoleucine) selected  
                       for automated muatation                                                     (00:05:16)
[INFO]       Auto_mut: Mutating residue number 287 from chain A (valine) into glutamic acid        (00:05:16)
[INFO]       Auto_mut: Mutating residue number 287 from chain A (valine) into aspartic acid        (00:05:16)
[INFO]       Auto_mut: Mutating residue number 242 from chain A (leucine) into glutamic acid       (00:05:16)
[INFO]       Auto_mut: Mutating residue number 287 from chain A (valine) into arginine             (00:08:13)
[INFO]       Auto_mut: Mutating residue number 287 from chain A (valine) into lysine               (00:08:15)
[INFO]       Auto_mut: Mutating residue number 242 from chain A (leucine) into lysine              (00:08:16)
[INFO]       Auto_mut: Mutating residue number 242 from chain A (leucine) into aspartic acid       (00:11:15)
[INFO]       Auto_mut: Mutating residue number 281 from chain A (leucine) into glutamic acid       (00:11:27)
[INFO]       Auto_mut: Mutating residue number 281 from chain A (leucine) into aspartic acid       (00:11:49)
[INFO]       Auto_mut: Mutating residue number 281 from chain A (leucine) into lysine              (00:14:30)
[INFO]       Auto_mut: Mutating residue number 242 from chain A (leucine) into arginine            (00:14:32)
[INFO]       Auto_mut: Mutating residue number 281 from chain A (leucine) into arginine            (00:14:46)
[INFO]       Auto_mut: Mutating residue number 283 from chain A (tryptophan) into glutamic acid    (00:17:34)
[INFO]       Auto_mut: Mutating residue number 283 from chain A (tryptophan) into aspartic acid    (00:17:50)
[INFO]       Auto_mut: Mutating residue number 275 from chain A (valine) into glutamic acid        (00:17:51)
[INFO]       Auto_mut: Mutating residue number 283 from chain A (tryptophan) into lysine           (00:20:34)
[INFO]       Auto_mut: Mutating residue number 283 from chain A (tryptophan) into arginine         (00:20:46)
[INFO]       Auto_mut: Mutating residue number 275 from chain A (valine) into lysine               (00:20:51)
[INFO]       Auto_mut: Mutating residue number 275 from chain A (valine) into aspartic acid        (00:23:51)
[INFO]       Auto_mut: Mutating residue number 303 from chain A (isoleucine) into glutamic acid    (00:23:54)
[INFO]       Auto_mut: Mutating residue number 303 from chain A (isoleucine) into aspartic acid    (00:24:32)
[INFO]       Auto_mut: Mutating residue number 275 from chain A (valine) into arginine             (00:26:45)
[INFO]       Auto_mut: Mutating residue number 303 from chain A (isoleucine) into lysine           (00:26:51)
[INFO]       Auto_mut: Mutating residue number 303 from chain A (isoleucine) into arginine         (00:27:28)
[INFO]       Auto_mut: Effect of mutation residue number 287 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.1983 kcal/mol, Difference in average score from  
                       the base case: -0.0442                                                      (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 287 from chain A (valine) into lysine:    
                       Energy difference: -0.2231 kcal/mol, Difference in average score from the   
                       base case: -0.0418                                                          (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 287 from chain A (valine) into aspartic   
                       acid: Energy difference: 1.0739 kcal/mol, Difference in average score from  
                       the base case: -0.0439                                                      (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 287 from chain A (valine) into arginine:  
                       Energy difference: -0.1332 kcal/mol, Difference in average score from the   
                       base case: -0.0452                                                          (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 242 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.9374 kcal/mol, Difference in average score from  
                       the base case: -0.0407                                                      (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 242 from chain A (leucine) into lysine:   
                       Energy difference: 0.3812 kcal/mol, Difference in average score from the    
                       base case: -0.0286                                                          (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 242 from chain A (leucine) into aspartic  
                       acid: Energy difference: 1.3741 kcal/mol, Difference in average score from  
                       the base case: -0.0406                                                      (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 242 from chain A (leucine) into arginine: 
                       Energy difference: 0.1722 kcal/mol, Difference in average score from the    
                       base case: -0.0296                                                          (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 281 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.6249 kcal/mol, Difference in average score from  
                       the base case: -0.0173                                                      (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 281 from chain A (leucine) into lysine:   
                       Energy difference: 1.0163 kcal/mol, Difference in average score from the    
                       base case: -0.0256                                                          (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 281 from chain A (leucine) into aspartic  
                       acid: Energy difference: 1.4842 kcal/mol, Difference in average score from  
                       the base case: -0.0105                                                      (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 281 from chain A (leucine) into arginine: 
                       Energy difference: 0.7311 kcal/mol, Difference in average score from the    
                       base case: -0.0343                                                          (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 283 from chain A (tryptophan) into        
                       glutamic acid: Energy difference: 0.7906 kcal/mol, Difference in average    
                       score from the base case: -0.0161                                           (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 283 from chain A (tryptophan) into        
                       lysine: Energy difference: -0.4389 kcal/mol, Difference in average score    
                       from the base case: -0.0187                                                 (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 283 from chain A (tryptophan) into        
                       aspartic acid: Energy difference: 1.4486 kcal/mol, Difference in average    
                       score from the base case: -0.0150                                           (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 283 from chain A (tryptophan) into        
                       arginine: Energy difference: -0.9525 kcal/mol, Difference in average score  
                       from the base case: -0.0206                                                 (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 275 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.7679 kcal/mol, Difference in average score from  
                       the base case: -0.0120                                                      (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 275 from chain A (valine) into lysine:    
                       Energy difference: -0.0326 kcal/mol, Difference in average score from the   
                       base case: -0.0168                                                          (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 275 from chain A (valine) into aspartic   
                       acid: Energy difference: 2.2003 kcal/mol, Difference in average score from  
                       the base case: -0.0077                                                      (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 275 from chain A (valine) into arginine:  
                       Energy difference: 0.4006 kcal/mol, Difference in average score from the    
                       base case: -0.0234                                                          (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 303 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 0.7660 kcal/mol, Difference in average    
                       score from the base case: -0.0290                                           (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 303 from chain A (isoleucine) into        
                       lysine: Energy difference: -0.1844 kcal/mol, Difference in average score    
                       from the base case: -0.0314                                                 (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 303 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 1.7407 kcal/mol, Difference in average    
                       score from the base case: -0.0309                                           (00:30:33)
[INFO]       Auto_mut: Effect of mutation residue number 303 from chain A (isoleucine) into        
                       arginine: Energy difference: 0.0276 kcal/mol, Difference in average score   
                       from the base case: -0.0346                                                 (00:30:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:30:41)
Show buried residues
Minimal score value
-4.144
Maximal score value
1.0888
Average score
-0.9559
Total score value
-257.134
Download the table (csv)

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
36 I A -0.5117
37 N A -1.7869
38 V A -1.9384
39 Q A -1.9674
40 E A -2.6021
41 G A -1.7833
42 G A -1.2269
43 S A 0.0000
44 D A 0.0000
45 A A 0.0000
46 I A 0.1961
47 I A -0.1227
48 L A 0.0000
49 E A -2.4079
50 S A 0.0000
51 N A -2.5754
52 G A -2.0166
53 H A -2.2858
54 F A -1.4502
55 A A 0.0000
56 M A 0.0000
57 V A 0.0000
58 D A 0.0000
59 T A 0.0000
60 G A 0.0000
61 E A 0.0000
62 D A -0.4062
63 Y A -0.0536
64 D A -0.7033
65 F A -0.1426
66 P A 0.0000
67 D A -2.0119
68 G A -1.7357
69 S A -1.8325
70 D A -2.7436
71 S A -2.0934
72 R A -2.3498
73 Y A -1.4145
74 P A -1.3252
75 W A -0.7847
76 R A -1.5409
77 E A -2.3744
78 G A -1.6723
79 I A 0.0000
80 E A -0.7407
81 T A -0.4842
82 S A -0.1901
83 Y A 0.0744
84 K A -1.6194
85 H A -1.3072
86 V A 0.0000
87 L A 0.0000
88 T A -0.8958
89 D A -1.9727
90 R A -2.6257
91 V A 0.0000
92 F A -2.4521
93 R A -4.1440
94 R A -3.9171
95 L A 0.0000
96 K A -3.9101
97 E A -3.6220
98 L A -2.2255
99 S A -2.0247
100 V A 0.0000
101 Q A -1.8899
102 K A -1.8007
103 L A 0.0000
104 D A -1.4527
105 F A 0.0000
106 I A 0.0000
107 L A 0.0000
108 V A 0.0000
109 T A 0.0000
110 H A 0.0000
111 T A 0.0000
112 H A 0.0000
113 S A -0.2143
114 D A -0.5276
115 H A 0.0000
116 I A 0.0000
117 G A -0.4581
118 N A 0.0000
119 V A 0.0000
120 D A -1.0549
121 E A -0.8124
122 L A 0.0000
123 L A 0.0000
124 S A -0.7352
125 T A -0.4737
126 Y A -0.7853
127 P A -1.2094
128 V A 0.0000
129 D A -2.2092
130 R A -1.1810
131 V A 0.0000
132 Y A 0.0000
133 L A 0.0000
134 K A 0.0000
135 K A -1.3193
136 Y A 0.0000
137 S A -0.7729
138 D A -0.6482
139 S A -1.0960
140 R A 0.0000
141 I A 0.0000
142 T A -1.0728
143 N A -1.2778
144 S A -1.3885
145 E A -2.5621
146 R A -1.5972
147 L A -0.9162
148 W A -0.6136
149 D A 0.0000
150 N A 0.0000
151 L A -0.1876
152 Y A -0.2222
153 G A -0.3176
154 Y A 0.0000
155 D A -0.7436
156 K A -1.2414
157 V A 0.0000
158 L A -0.7137
159 Q A -1.8956
160 T A -1.6481
161 A A 0.0000
162 T A -1.4168
163 E A -2.2523
164 T A -1.3582
165 G A -1.3489
166 V A -0.8674
167 S A -0.4027
168 V A 0.0780
169 I A -0.1110
170 Q A -0.9060
171 N A -1.9489
172 I A 0.0000
173 T A -1.7683
174 Q A -2.1745
175 G A -1.8949
176 D A -1.7470
177 A A 0.0000
178 H A -1.6297
179 F A -1.1416
180 Q A -1.9478
181 F A 0.0000
182 G A -2.3581
183 D A -3.1672
184 M A -2.3451
185 D A -1.8805
186 I A 0.0000
187 Q A -1.2165
188 L A 0.0000
189 Y A -0.1990
190 N A -0.7793
191 Y A 0.0000
192 E A -2.4138
193 N A -2.2685
194 E A -2.3933
195 T A -2.4003
196 D A -2.2319
197 S A -1.2650
198 S A -1.3378
199 G A -2.1430
200 E A -2.9071
201 L A -2.5118
202 K A -3.0549
203 K A -2.6108
204 I A 0.0000
205 W A -0.2834
206 D A 0.0000
207 D A 0.0000
208 N A 0.0000
209 S A 0.0000
210 N A 0.0000
211 S A 0.0000
212 L A 0.0000
213 I A 0.0000
214 S A 0.0000
215 V A 0.0000
216 V A 0.0000
217 K A -2.6874
218 V A -2.1113
219 N A -2.3876
220 G A -2.0790
221 K A -2.4530
222 K A -2.0746
223 I A -0.6705
224 Y A 0.0000
225 L A 0.0000
226 G A 0.0000
227 G A 0.0000
228 D A 0.0000
229 L A 0.0000
230 D A 0.0000
231 N A -1.3085
232 V A -0.2653
233 H A -0.8747
234 G A -1.4131
235 A A 0.0000
236 E A 0.0000
237 D A -3.1255
238 K A -2.4869
239 Y A 0.0000
240 G A 0.0000
241 P A -1.0225
242 L A 0.6040
243 I A 0.0000
244 G A -0.9227
245 K A -2.0820
246 V A 0.0000
247 D A -1.3433
248 L A -0.4429
249 M A 0.0000
250 K A 0.0000
251 F A 0.0000
252 N A 0.0000
253 H A -0.5380
254 H A 0.0000
255 H A -0.5756
256 D A -0.9481
257 T A -1.2954
258 N A -2.2186
259 K A -1.7588
260 S A 0.0000
261 N A 0.0000
262 T A -2.0738
263 K A -2.6006
264 D A -3.3588
265 F A 0.0000
266 I A 0.0000
267 K A -3.0755
268 N A -2.3448
269 L A 0.0000
270 S A -1.8399
271 P A 0.0000
272 S A -1.0972
273 L A -0.3505
274 I A 0.0000
275 V A 0.2493
276 Q A 0.0000
277 T A -0.8454
278 S A 0.0000
279 D A -2.5633
280 S A -0.8198
281 L A 0.4710
282 P A 0.0000
283 W A 0.3431
284 K A -1.3437
285 N A -1.4017
286 G A 0.0422
287 V A 1.0888
288 D A 0.0000
289 S A -0.5258
290 E A -1.7283
291 Y A 0.0000
292 V A -0.9545
293 N A -2.1918
294 W A -2.0690
295 L A 0.0000
296 K A -3.5266
297 E A -3.2408
298 R A -3.0249
299 G A -2.6030
300 I A 0.0000
301 E A -2.1026
302 R A -0.8118
303 I A 0.2047
304 N A -1.1929
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Automated mutations analysis

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated to glutamic acid, lysine, aspartic acid and arginine. The table below shows 2 best scored mutants for each mutated residue. Protein variants are ordered according to the mutation effect they had on protein stability (energetic effect) together with the difference in the average per-residue aggregation score between the wild type and the mutant (in the table green values indicate a positive change, grey are neutral, and orange/red mean destabilizing or more aggregation prone mutants).
Summary for all the mutants can be found in this CSV file.

Mutant
Energetic effect
Score comparison
VK287A -0.2231 -0.0418 View CSV PDB
WR283A -0.9525 -0.0206 View CSV PDB
VR287A -0.1332 -0.0452 View CSV PDB
IK303A -0.1844 -0.0314 View CSV PDB
WK283A -0.4389 -0.0187 View CSV PDB
VK275A -0.0326 -0.0168 View CSV PDB
IR303A 0.0276 -0.0346 View CSV PDB
LR242A 0.1722 -0.0296 View CSV PDB
LK242A 0.3812 -0.0286 View CSV PDB
VR275A 0.4006 -0.0234 View CSV PDB
LR281A 0.7311 -0.0343 View CSV PDB
LE281A 0.6249 -0.0173 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018