Project name: 438693ac0dc9e3b

Status: done

Started: 2025-02-11 09:28:43
Settings
Chain sequence(s) A: MKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDAALHPDVAKQLNNLALLCQNQGKYEEVEYYYQRALGIYQTKLGPDDPNVAKTKNNLASCYLKQGKFKQAETLYKEILTRAHEREFG
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             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:02)
[INFO]       Auto_mut: Residue number 213 from chain A and a score of 0.712 (isoleucine) selected  
                       for automated muatation                                                     (00:08:04)
[INFO]       Auto_mut: Residue number 93 from chain A and a score of 0.332 (phenylalanine)         
                       selected for automated muatation                                            (00:08:04)
[INFO]       Auto_mut: Residue number 212 from chain A and a score of 0.236 (serine) selected for  
                       automated muatation                                                         (00:08:04)
[INFO]       Auto_mut: Residue number 375 from chain A and a score of 0.127 omitted from automated 
                       muatation (excluded by the user).                                           (00:08:04)
[INFO]       Auto_mut: Residue number 330 from chain A and a score of 0.046 (isoleucine) selected  
                       for automated muatation                                                     (00:08:04)
[INFO]       Auto_mut: Residue number 336 from chain A and a score of 0.043 (glutamine) selected   
                       for automated muatation                                                     (00:08:04)
[INFO]       Auto_mut: Residue number 182 from chain A and a score of 0.041 (valine) selected for  
                       automated muatation                                                         (00:08:04)
[INFO]       Auto_mut: Mutating residue number 213 from chain A (isoleucine) into glutamic acid    (00:08:04)
[INFO]       Auto_mut: Mutating residue number 213 from chain A (isoleucine) into aspartic acid    (00:08:04)
[INFO]       Auto_mut: Mutating residue number 93 from chain A (phenylalanine) into glutamic acid  
                       Mutating residue number 93 from chain A (phenylalanine) into glutamic acid  (00:08:04)
[INFO]       Auto_mut: Mutating residue number 213 from chain A (isoleucine) into arginine         (00:12:00)
[INFO]       Auto_mut: Mutating residue number 213 from chain A (isoleucine) into lysine           (00:12:09)
[INFO]       Auto_mut: Mutating residue number 93 from chain A (phenylalanine) into lysine         (00:12:10)
[INFO]       Auto_mut: Mutating residue number 93 from chain A (phenylalanine) into aspartic acid  
                       Mutating residue number 93 from chain A (phenylalanine) into aspartic acid  (00:16:14)
[INFO]       Auto_mut: Mutating residue number 212 from chain A (serine) into glutamic acid        (00:16:35)
[INFO]       Auto_mut: Mutating residue number 212 from chain A (serine) into aspartic acid        (00:16:45)
[INFO]       Auto_mut: Mutating residue number 93 from chain A (phenylalanine) into arginine       (00:20:16)
[INFO]       Auto_mut: Mutating residue number 212 from chain A (serine) into lysine               (00:20:39)
[INFO]       Auto_mut: Mutating residue number 212 from chain A (serine) into arginine             (00:20:45)
[INFO]       Auto_mut: Mutating residue number 330 from chain A (isoleucine) into glutamic acid    (00:24:53)
[INFO]       Auto_mut: Mutating residue number 330 from chain A (isoleucine) into aspartic acid    (00:24:56)
[INFO]       Auto_mut: Mutating residue number 336 from chain A (glutamine) into glutamic acid     (00:25:04)
[INFO]       Auto_mut: Mutating residue number 330 from chain A (isoleucine) into lysine           (00:28:51)
[INFO]       Auto_mut: Mutating residue number 330 from chain A (isoleucine) into arginine         (00:28:53)
[INFO]       Auto_mut: Mutating residue number 336 from chain A (glutamine) into lysine            (00:29:03)
[INFO]       Auto_mut: Mutating residue number 336 from chain A (glutamine) into aspartic acid     (00:33:03)
[INFO]       Auto_mut: Mutating residue number 182 from chain A (valine) into glutamic acid        (00:33:04)
[INFO]       Auto_mut: Mutating residue number 182 from chain A (valine) into aspartic acid        (00:33:05)
[INFO]       Auto_mut: Mutating residue number 336 from chain A (glutamine) into arginine          (00:37:01)
[INFO]       Auto_mut: Mutating residue number 182 from chain A (valine) into arginine             (00:37:07)
[INFO]       Auto_mut: Mutating residue number 182 from chain A (valine) into lysine               (00:37:09)
[INFO]       Auto_mut: Effect of mutation residue number 213 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 0.4664 kcal/mol, Difference in average    
                       score from the base case: -0.0094                                           (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 213 from chain A (isoleucine) into        
                       lysine: Energy difference: -1.2157 kcal/mol, Difference in average score    
                       from the base case: 0.0022                                                  (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 213 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 1.2251 kcal/mol, Difference in average    
                       score from the base case: -0.0089                                           (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 213 from chain A (isoleucine) into        
                       arginine: Energy difference: -1.0886 kcal/mol, Difference in average score  
                       from the base case: -0.0025                                                 (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 93 from chain A (phenylalanine) into      
                       glutamic acid: Energy difference: 0.7380 kcal/mol, Difference in average    
                       score from the base case: -0.0004                                           (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 93 from chain A (phenylalanine) into      
                       lysine: Energy difference: 1.0992 kcal/mol, Difference in average score     
                       from the base case: 0.0035                                                  (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 93 from chain A (phenylalanine) into      
                       aspartic acid: Energy difference: 2.2201 kcal/mol, Difference in average    
                       score from the base case: 0.0006                                            (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 93 from chain A (phenylalanine) into      
                       arginine: Energy difference: -0.1701 kcal/mol, Difference in average score  
                       from the base case: -0.0042                                                 (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 212 from chain A (serine) into glutamic   
                       acid: Energy difference: 0.6942 kcal/mol, Difference in average score from  
                       the base case: 0.0017                                                       (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 212 from chain A (serine) into lysine:    
                       Energy difference: -0.1568 kcal/mol, Difference in average score from the   
                       base case: 0.0083                                                           (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 212 from chain A (serine) into aspartic   
                       acid: Energy difference: 0.7258 kcal/mol, Difference in average score from  
                       the base case: 0.0010                                                       (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 212 from chain A (serine) into arginine:  
                       Energy difference: -0.5635 kcal/mol, Difference in average score from the   
                       base case: 0.0102                                                           (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 0.8338 kcal/mol, Difference in average    
                       score from the base case: -0.0037                                           (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.8124 kcal/mol, Difference in average score     
                       from the base case: 0.0062                                                  (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 2.1057 kcal/mol, Difference in average    
                       score from the base case: -0.0027                                           (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain A (isoleucine) into        
                       arginine: Energy difference: -0.0409 kcal/mol, Difference in average score  
                       from the base case: 0.0070                                                  (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 336 from chain A (glutamine) into         
                       glutamic acid: Energy difference: 0.5008 kcal/mol, Difference in average    
                       score from the base case: 0.0101                                            (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 336 from chain A (glutamine) into lysine: 
                       Energy difference: -0.0576 kcal/mol, Difference in average score from the   
                       base case: 0.0074                                                           (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 336 from chain A (glutamine) into         
                       aspartic acid: Energy difference: 1.6143 kcal/mol, Difference in average    
                       score from the base case: 0.0133                                            (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 336 from chain A (glutamine) into         
                       arginine: Energy difference: -0.1658 kcal/mol, Difference in average score  
                       from the base case: 0.0047                                                  (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 182 from chain A (valine) into glutamic   
                       acid: Energy difference: 1.1355 kcal/mol, Difference in average score from  
                       the base case: -0.0025                                                      (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 182 from chain A (valine) into lysine:    
                       Energy difference: 0.1704 kcal/mol, Difference in average score from the    
                       base case: 0.0019                                                           (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 182 from chain A (valine) into aspartic   
                       acid: Energy difference: 1.4596 kcal/mol, Difference in average score from  
                       the base case: -0.0028                                                      (00:41:52)
[INFO]       Auto_mut: Effect of mutation residue number 182 from chain A (valine) into arginine:  
                       Energy difference: -0.2550 kcal/mol, Difference in average score from the   
                       base case: -0.0025                                                          (00:41:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:42:01)
Show buried residues
Minimal score value
-3.9915
Maximal score value
0.7122
Average score
-1.008
Total score value
-448.5789
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
1 M A -0.0851
2 K A -1.9896
3 I A 0.0000
4 E A -3.0916
5 E A -3.1157
6 G A -2.0382
7 K A -2.1191
8 L A 0.0000
9 V A 0.0000
10 I A 0.0000
11 W A 0.0000
12 I A 0.0000
13 N A -1.5998
14 G A -1.7999
15 D A -1.1348
16 K A -0.9896
17 G A 0.0000
18 Y A -0.8855
19 N A -1.5717
20 G A 0.0000
21 L A 0.0000
22 A A -1.6118
23 E A -2.8621
24 V A 0.0000
25 G A 0.0000
26 K A -3.9821
27 K A -3.5213
28 F A 0.0000
29 E A -3.8318
30 K A -3.9915
31 D A -3.3820
32 T A -2.2571
33 G A -2.3632
34 I A -2.2031
35 K A -2.6219
36 V A -1.6061
37 T A -0.6828
38 V A -0.3856
39 E A -1.0233
40 H A -1.7644
41 P A -2.0373
42 D A -3.2248
43 K A -3.2544
44 L A 0.0000
45 E A -1.8136
46 E A -2.2138
47 K A -2.2361
48 F A 0.0000
49 P A -1.2449
50 Q A -1.8563
51 V A -0.7865
52 A A 0.0000
53 A A -0.6058
54 T A -0.6167
55 G A -0.6986
56 D A -1.1218
57 G A 0.0000
58 P A 0.0000
59 D A 0.0000
60 I A 0.0000
61 I A 0.0000
62 F A 0.0000
63 W A -0.0079
64 A A -0.0460
65 H A 0.0000
66 D A 0.0000
67 R A -0.4186
68 F A 0.0000
69 G A 0.0000
70 G A -0.7365
71 Y A 0.0000
72 A A -1.4018
73 Q A -1.3848
74 S A -1.0887
75 G A -1.0361
76 L A 0.0000
77 L A 0.0000
78 A A -1.1449
79 E A -2.2698
80 I A 0.0000
81 T A -1.4186
82 P A 0.0000
83 D A -2.9103
84 K A -3.2302
85 A A -2.1934
86 F A 0.0000
87 Q A -2.4566
88 D A -2.9371
89 K A -2.2387
90 L A 0.0000
91 Y A -0.2855
92 P A -0.3996
93 F A 0.3324
94 T A 0.0000
95 W A 0.0000
96 D A -1.9910
97 A A 0.0000
98 V A 0.0000
99 R A -2.8481
100 Y A -2.2512
101 N A -2.1628
102 G A -2.0957
103 K A -2.5911
104 L A -1.9616
105 I A 0.0000
106 A A 0.0000
107 Y A 0.0000
108 P A 0.0000
109 I A 0.0000
110 A A 0.0000
111 V A 0.0000
112 E A 0.0000
113 A A 0.0000
114 L A 0.0000
115 S A 0.0000
116 L A 0.0000
117 I A 0.0000
118 Y A -0.6457
119 N A 0.0000
120 K A -2.5256
121 D A -2.5936
122 L A -1.4232
123 L A 0.0000
124 P A -1.6334
125 N A -1.9549
126 P A 0.0000
127 P A 0.0000
128 K A -2.2328
129 T A -1.9995
130 W A 0.0000
131 E A -2.0151
132 E A -1.9150
133 I A 0.0000
134 P A -1.7169
135 A A -1.3865
136 L A -1.5390
137 D A 0.0000
138 K A -3.4702
139 E A -3.4433
140 L A 0.0000
141 K A -3.5717
142 A A -2.6511
143 K A -3.1249
144 G A -2.7182
145 K A -2.7704
146 S A -1.9202
147 A A 0.0000
148 L A 0.0000
149 M A -0.1683
150 F A 0.0000
151 N A 0.0000
152 L A 0.0000
153 Q A -1.3103
154 E A -1.3042
155 P A 0.0000
156 Y A -0.3461
157 F A 0.0000
158 T A 0.0000
159 W A 0.0000
160 P A 0.0000
161 L A 0.0000
162 I A 0.0000
163 A A 0.0000
164 A A 0.0000
165 D A -1.6557
166 G A -0.8682
167 G A 0.0000
168 Y A 0.0150
169 A A 0.0000
170 F A 0.0000
171 K A -1.1233
172 Y A -0.8178
173 E A -2.7092
174 N A -2.7088
175 G A -2.1548
176 K A -2.4464
177 Y A -1.2492
178 D A -1.6120
179 I A -0.3232
180 K A -1.5133
181 D A -0.9237
182 V A 0.0407
183 G A 0.0000
184 V A -0.1303
185 D A -1.0386
186 N A -0.9283
187 A A -0.7250
188 G A 0.0000
189 A A 0.0000
190 K A -1.2563
191 A A -0.8181
192 G A 0.0000
193 L A 0.0000
194 T A -0.5079
195 F A -0.4411
196 L A 0.0000
197 V A -1.2260
198 D A -2.0698
199 L A 0.0000
200 I A -2.6060
201 K A -3.3855
202 N A -3.3215
203 K A -3.4539
204 H A -2.3748
205 M A 0.0000
206 N A -2.6526
207 A A -2.0475
208 D A -2.1736
209 T A 0.0000
210 D A -1.0253
211 Y A -0.1616
212 S A 0.2357
213 I A 0.7122
214 A A 0.0000
215 E A -0.4255
216 A A -0.6240
217 A A 0.0000
218 F A 0.0000
219 N A -2.0740
220 K A -2.5734
221 G A -2.2881
222 E A -2.5987
223 T A 0.0000
224 A A 0.0000
225 M A 0.0000
226 T A 0.0000
227 I A 0.0000
228 N A 0.0000
229 G A 0.0000
230 P A 0.0000
231 W A 0.0000
232 A A 0.0000
233 W A 0.0000
234 S A -1.2227
235 N A -1.3560
236 I A 0.0000
237 D A -2.2595
238 T A -1.4889
239 S A -1.9795
240 K A -2.6997
241 V A -2.3711
242 N A -2.5031
243 Y A -1.4447
244 G A -0.6509
245 V A 0.0054
246 T A -0.1555
247 V A -0.1268
248 L A 0.0000
249 P A 0.0000
250 T A -1.6174
251 F A 0.0000
252 K A -2.4830
253 G A -2.0556
254 Q A -1.8663
255 P A -1.3058
256 S A 0.0000
257 K A -1.0725
258 P A 0.0000
259 F A 0.0000
260 V A 0.0000
261 G A 0.0000
262 V A 0.0000
263 L A 0.0000
264 S A 0.0000
265 A A 0.0000
266 G A 0.0000
267 I A 0.0000
268 N A 0.0000
269 A A -0.5525
270 A A -0.2921
271 S A 0.0000
272 P A -1.4566
273 N A 0.0000
274 K A -2.1255
275 E A -2.5120
276 L A -1.6839
277 A A 0.0000
278 K A -2.2560
279 E A -2.2262
280 F A 0.0000
281 L A 0.0000
282 E A -1.3648
283 N A -1.7593
284 Y A -1.4041
285 L A 0.0000
286 L A 0.0000
287 T A -1.7581
288 D A -2.4595
289 E A -2.6134
290 G A 0.0000
291 L A 0.0000
292 E A -2.4026
293 A A -2.2374
294 V A 0.0000
295 N A -1.7285
296 K A -2.4208
297 D A -1.9176
298 K A -1.5075
299 P A -0.9188
300 L A 0.0000
301 G A 0.0000
302 A A 0.0000
303 V A 0.0000
304 A A 0.0000
305 L A 0.0000
306 K A -1.9654
307 S A -1.8500
308 Y A 0.0000
309 E A 0.0000
310 E A -3.2771
311 E A -3.4049
312 L A -2.2278
313 A A -2.0757
314 K A -2.8013
315 D A -1.8973
316 P A -0.9965
317 R A -0.9201
318 I A 0.0000
319 A A -0.7395
320 A A 0.0000
321 T A 0.0000
322 M A -0.7962
323 E A -1.7099
324 N A 0.0000
325 A A -1.1607
326 Q A -2.0207
327 K A -1.8268
328 G A -1.2648
329 E A -0.6611
330 I A 0.0460
331 M A 0.0000
332 P A 0.0000
333 N A -0.4256
334 I A -0.2404
335 P A -0.2377
336 Q A 0.0428
337 M A 0.0000
338 S A -0.1177
339 A A 0.0000
340 F A 0.0000
341 W A 0.0000
342 Y A -0.1910
343 A A -0.4234
344 V A 0.0000
345 R A -1.2761
346 T A -0.6071
347 A A 0.0000
348 V A 0.0000
349 I A -0.9718
350 N A -1.2738
351 A A 0.0000
352 A A 0.0000
353 S A -1.7078
354 G A -1.8565
355 R A -2.4385
356 Q A -1.9977
357 T A -1.5818
358 V A 0.0000
359 D A -2.4224
360 A A -1.7253
361 A A -1.6475
362 L A 0.0000
363 H A -1.8751
364 P A -0.8895
365 D A -0.8894
366 V A -0.1693
367 A A 0.0000
368 K A -1.4417
369 Q A -0.7489
370 L A 0.0000
371 N A -0.9393
372 N A -0.3374
373 L A 0.0174
374 A A 0.0000
375 L A 0.1267
376 L A -0.2612
377 C A -1.0354
378 Q A -1.4935
379 N A -1.7309
380 Q A -1.7883
381 G A -1.8293
382 K A -1.6621
383 Y A -1.7677
384 E A -2.2778
385 E A -1.5641
386 V A 0.0000
387 E A -1.3057
388 Y A -0.4767
389 Y A 0.0000
390 Y A 0.0000
391 Q A -1.2331
392 R A -1.1987
393 A A 0.0000
394 L A 0.0000
395 G A -1.1400
396 I A -0.7314
397 Y A 0.0000
398 Q A -1.1797
399 T A -0.9152
400 K A -1.4991
401 L A -0.4253
402 G A -0.8651
403 P A -1.2393
404 D A -1.5880
405 D A -1.2539
406 P A -1.1183
407 N A -1.4327
408 V A 0.0000
409 A A -1.6238
410 K A -2.2442
411 T A 0.0000
412 K A -1.4140
413 N A -1.5054
414 N A -1.1023
415 L A 0.0000
416 A A 0.0000
417 S A -0.7181
418 C A 0.0000
419 Y A 0.0000
420 L A -0.8393
421 K A -1.8378
422 Q A -1.8902
423 G A -1.3835
424 K A -1.6682
425 F A -0.3193
426 K A -1.8126
427 Q A -1.4627
428 A A 0.0000
429 E A -2.3064
430 T A -1.8878
431 L A -1.5617
432 Y A -1.4546
433 K A -2.1921
434 E A -2.4022
435 I A -1.3308
436 L A -0.4745
437 T A -1.7227
438 R A -2.7314
439 A A -2.2112
440 H A -2.4904
441 E A -2.9795
442 R A -3.5105
443 E A -2.7654
444 F A -0.5380
445 G A -1.3344
Download PDB file
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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
IR213A -1.0886 -0.0025 View CSV PDB
FR93A -0.1701 -0.0042 View CSV PDB
VR182A -0.255 -0.0025 View CSV PDB
IE213A 0.4664 -0.0094 View CSV PDB
IE330A 0.8338 -0.0037 View CSV PDB
VE182A 1.1355 -0.0025 View CSV PDB
ID330A 2.1057 -0.0027 View CSV PDB
FE93A 0.738 -0.0004 View CSV PDB
SR212A -0.5635 0.0102 View CSV PDB
QR336A -0.1658 0.0047 View CSV PDB
SK212A -0.1568 0.0083 View CSV PDB
QK336A -0.0576 0.0074 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018