Project name: up conformation

Status: done

Started: 2026-01-20 16:02:48
Settings
Chain sequence(s) A: ISQSTASINENVNEKCKFTLPPLKIHECNISCPNPLPFREYRPQTEGVSNLVGLPNNICLQKTSNQILKPKLISYTLPVVGQSGTCITDPLLAMDEGYFAYSHLERIGSCSRGVSKQRIIGVGEVLDRGDEVPSLFMTNVWTPPNPNTVYHCSAVYNNEFYYVLCAVSTVGDPILNSTYWSGSLMMTRLAVKPKSNGGGYNQHQLALRSIEKGRYDKVMPYGPSGIKQGDTLYFPAVGFLVRTEFKYNDSNCPITKCQYSKPENCRLSMGIRPNSHYILRSGLLKYNLSDGENPKVVFIEISDQRLSIGSPSKIYDSLGQPVFYQASFSWDTMIKFGDVLTVNPLVVNWRNNTVISRPGQSQCPRFNTCPEICWEGVYNDAFLIDRINWISAGVFLDSNQTAENPVFTVFKDNEILYRAQLASEDTNAQKTITNCFLLKNKIWCISLVEIYDDNVIRPKLFAVKIPEQCY
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                                          (00:04:29)
[INFO]       Auto_mut: Residue number 160 from chain A and a score of 1.907 (isoleucine) selected  
                       for automated muatation                                                     (00:04:32)
[INFO]       Auto_mut: Residue number 150 from chain A and a score of 1.859 (leucine) selected for 
                       automated muatation                                                         (00:04:32)
[INFO]       Auto_mut: Residue number 205 from chain A and a score of 1.730 (tyrosine) selected    
                       for automated muatation                                                     (00:04:32)
[INFO]       Auto_mut: Residue number 517 from chain A and a score of 1.568 (isoleucine) selected  
                       for automated muatation                                                     (00:04:32)
[INFO]       Auto_mut: Residue number 166 from chain A and a score of 1.499 (leucine) selected for 
                       automated muatation                                                         (00:04:32)
[INFO]       Auto_mut: Residue number 131 from chain A and a score of 1.432 (isoleucine) selected  
                       for automated muatation                                                     (00:04:32)
[INFO]       Auto_mut: Mutating residue number 160 from chain A (isoleucine) into glutamic acid    (00:04:32)
[INFO]       Auto_mut: Mutating residue number 150 from chain A (leucine) into glutamic acid       (00:04:32)
[INFO]       Auto_mut: Mutating residue number 160 from chain A (isoleucine) into aspartic acid    (00:04:32)
[INFO]       Auto_mut: Mutating residue number 160 from chain A (isoleucine) into arginine         (00:06:52)
[INFO]       Auto_mut: Mutating residue number 150 from chain A (leucine) into lysine              (00:06:53)
[INFO]       Auto_mut: Mutating residue number 160 from chain A (isoleucine) into lysine           (00:06:54)
[INFO]       Auto_mut: Mutating residue number 150 from chain A (leucine) into aspartic acid       (00:09:16)
[INFO]       Auto_mut: Mutating residue number 205 from chain A (tyrosine) into glutamic acid      (00:09:17)
[INFO]       Auto_mut: Mutating residue number 205 from chain A (tyrosine) into aspartic acid      (00:09:18)
[INFO]       Auto_mut: Mutating residue number 150 from chain A (leucine) into arginine            (00:11:38)
[INFO]       Auto_mut: Mutating residue number 205 from chain A (tyrosine) into arginine           (00:11:45)
[INFO]       Auto_mut: Mutating residue number 205 from chain A (tyrosine) into lysine             (00:11:46)
[INFO]       Auto_mut: Mutating residue number 517 from chain A (isoleucine) into glutamic acid    (00:14:05)
[INFO]       Auto_mut: Mutating residue number 517 from chain A (isoleucine) into aspartic acid    (00:14:24)
[INFO]       Auto_mut: Mutating residue number 166 from chain A (leucine) into glutamic acid       (00:14:28)
[INFO]       Auto_mut: Mutating residue number 517 from chain A (isoleucine) into lysine           (00:16:35)
[INFO]       Auto_mut: Mutating residue number 517 from chain A (isoleucine) into arginine         (00:16:51)
[INFO]       Auto_mut: Mutating residue number 166 from chain A (leucine) into lysine              (00:16:54)
[INFO]       Auto_mut: Mutating residue number 166 from chain A (leucine) into aspartic acid       (00:19:05)
[INFO]       Auto_mut: Mutating residue number 131 from chain A (isoleucine) into glutamic acid    (00:19:25)
[INFO]       Auto_mut: Mutating residue number 131 from chain A (isoleucine) into aspartic acid    (00:19:30)
[INFO]       Auto_mut: Mutating residue number 166 from chain A (leucine) into arginine            (00:21:30)
[INFO]       Auto_mut: Mutating residue number 131 from chain A (isoleucine) into lysine           (00:21:48)
[INFO]       Auto_mut: Mutating residue number 131 from chain A (isoleucine) into arginine         (00:21:53)
[INFO]       Auto_mut: Effect of mutation residue number 160 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: -0.3754 kcal/mol, Difference in average   
                       score from the base case: -0.0224                                           (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 160 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.2769 kcal/mol, Difference in average score     
                       from the base case: -0.0233                                                 (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 160 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 0.0416 kcal/mol, Difference in average    
                       score from the base case: -0.0218                                           (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 160 from chain A (isoleucine) into        
                       arginine: Energy difference: -0.2371 kcal/mol, Difference in average score  
                       from the base case: -0.0313                                                 (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 150 from chain A (leucine) into glutamic  
                       acid: Energy difference: -0.2218 kcal/mol, Difference in average score from 
                       the base case: -0.0149                                                      (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 150 from chain A (leucine) into lysine:   
                       Energy difference: -0.6685 kcal/mol, Difference in average score from the   
                       base case: -0.0141                                                          (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 150 from chain A (leucine) into aspartic  
                       acid: Energy difference: -0.0581 kcal/mol, Difference in average score from 
                       the base case: -0.0146                                                      (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 150 from chain A (leucine) into arginine: 
                       Energy difference: -1.3446 kcal/mol, Difference in average score from the   
                       base case: -0.0150                                                          (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 205 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 0.7158 kcal/mol, Difference in average score from  
                       the base case: -0.0173                                                      (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 205 from chain A (tyrosine) into lysine:  
                       Energy difference: 0.5376 kcal/mol, Difference in average score from the    
                       base case: -0.0159                                                          (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 205 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 0.7891 kcal/mol, Difference in average score from  
                       the base case: -0.0206                                                      (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 205 from chain A (tyrosine) into          
                       arginine: Energy difference: 0.2191 kcal/mol, Difference in average score   
                       from the base case: -0.0199                                                 (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 517 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: -0.4266 kcal/mol, Difference in average   
                       score from the base case: -0.0175                                           (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 517 from chain A (isoleucine) into        
                       lysine: Energy difference: -0.6627 kcal/mol, Difference in average score    
                       from the base case: -0.0184                                                 (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 517 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 0.0022 kcal/mol, Difference in average    
                       score from the base case: -0.0177                                           (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 517 from chain A (isoleucine) into        
                       arginine: Energy difference: -0.6340 kcal/mol, Difference in average score  
                       from the base case: -0.0178                                                 (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 166 from chain A (leucine) into glutamic  
                       acid: Energy difference: -0.2129 kcal/mol, Difference in average score from 
                       the base case: -0.0192                                                      (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 166 from chain A (leucine) into lysine:   
                       Energy difference: -0.2787 kcal/mol, Difference in average score from the   
                       base case: -0.0168                                                          (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 166 from chain A (leucine) into aspartic  
                       acid: Energy difference: 0.0811 kcal/mol, Difference in average score from  
                       the base case: -0.0173                                                      (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 166 from chain A (leucine) into arginine: 
                       Energy difference: -0.2632 kcal/mol, Difference in average score from the   
                       base case: -0.0184                                                          (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 131 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: -0.9150 kcal/mol, Difference in average   
                       score from the base case: -0.0178                                           (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 131 from chain A (isoleucine) into        
                       lysine: Energy difference: -0.7520 kcal/mol, Difference in average score    
                       from the base case: -0.0167                                                 (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 131 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: -1.3359 kcal/mol, Difference in average   
                       score from the base case: -0.0177                                           (00:24:16)
[INFO]       Auto_mut: Effect of mutation residue number 131 from chain A (isoleucine) into        
                       arginine: Energy difference: -0.7689 kcal/mol, Difference in average score  
                       from the base case: -0.0176                                                 (00:24:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:24:23)
Show buried residues
Minimal score value
-3.6885
Maximal score value
1.9069
Average score
-0.6337
Total score value
-297.8177
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
131 I A 1.4321
132 S A 0.2731
133 Q A -0.6661
134 S A -0.0872
135 T A -0.1087
136 A A -0.7161
137 S A -0.3833
138 I A 0.1855
139 N A -1.8005
140 E A -3.0083
141 N A -1.9835
142 V A -1.4908
143 N A -2.9585
144 E A -3.6885
145 K A -2.9223
146 C A -1.0396
147 K A -1.4801
148 F A 1.0778
149 T A 1.2244
150 L A 1.8589
151 P A 0.5173
152 P A 0.5586
153 L A 0.9389
154 K A -1.0302
155 I A 0.7555
156 H A -0.9850
157 E A -2.1622
158 C A -0.4115
159 N A -0.2257
160 I A 1.9069
161 S A 0.9014
162 C A 0.5404
163 P A -0.5842
164 N A -1.1128
165 P A 0.4324
166 L A 1.4989
167 P A 0.4548
168 F A 0.9460
169 R A -1.7412
170 E A -2.6617
171 Y A -2.2362
172 R A -3.2068
173 P A -2.5534
174 Q A -2.4715
175 T A -2.6913
176 E A -3.2361
177 G A -2.1155
178 V A -1.5490
179 S A -1.3647
180 N A -0.5691
181 L A 0.0000
182 V A 0.9260
183 G A 0.4006
184 L A 0.4396
185 P A -0.0020
186 N A -1.1890
187 N A -2.0088
188 I A 0.0000
189 C A 0.0000
190 L A -1.0745
191 Q A -1.9440
192 K A -2.4937
193 T A -1.5287
194 S A -1.2530
195 N A -1.4847
196 Q A -1.9423
197 I A -1.2670
198 L A 0.0000
199 K A -2.3053
200 P A -1.1032
201 K A -0.5863
202 L A 0.6774
203 I A 0.0000
204 S A 0.9241
205 Y A 1.7302
206 T A 1.0714
207 L A 0.0000
208 P A 0.6054
209 V A 0.0000
210 V A 1.3500
211 G A -0.3584
212 Q A -1.2890
213 S A -1.5215
214 G A -1.2282
215 T A 0.0000
216 C A 0.0000
217 I A 0.0000
218 T A -0.8518
219 D A -1.4836
220 P A 0.0000
221 L A 0.0000
222 L A 0.0000
223 A A 0.0000
224 M A -0.3520
225 D A -1.1395
226 E A -1.8650
227 G A -0.9418
228 Y A -0.5539
229 F A 0.0000
230 A A 0.0000
231 Y A 0.0000
232 S A 0.0000
233 H A 0.0000
234 L A 0.0000
235 E A -0.7882
236 R A -0.4056
237 I A 0.2229
238 G A -0.2153
239 S A -0.8036
240 C A -0.3287
241 S A -0.8858
242 R A -1.5949
243 G A -0.3270
244 V A 0.7357
245 S A -0.7510
246 K A -1.7036
247 Q A -1.3964
248 R A 0.0000
249 I A 0.0407
250 I A 0.0000
251 G A 0.0000
252 V A 0.0000
253 G A 0.0000
254 E A -0.3045
255 V A 0.0000
256 L A -0.8293
257 D A -2.4955
258 R A -2.9582
259 G A -2.8895
260 D A -3.4978
261 E A -3.4805
262 V A 0.0000
263 P A 0.0000
264 S A 0.0000
265 L A 0.0000
266 F A 0.4690
267 M A 0.5645
268 T A 0.1375
269 N A 0.0000
270 V A 0.8331
271 W A 0.3154
272 T A 0.0069
273 P A 0.0000
274 P A -0.8345
275 N A -1.5905
276 P A -1.4296
277 N A -1.5968
278 T A -0.7532
279 V A 0.0000
280 Y A -0.3902
281 H A -0.3998
282 C A 0.0000
283 S A 0.0000
284 A A 0.0000
285 V A 0.0000
286 Y A 0.0000
287 N A 0.0000
288 N A -1.9841
289 E A -1.7736
290 F A -0.9106
291 Y A 0.0000
292 Y A 0.0000
293 V A 0.0000
294 L A 0.0000
295 C A 0.0000
296 A A 0.0000
297 V A 0.1533
298 S A 0.0000
299 T A 0.0119
300 V A 0.4158
301 G A -0.1340
302 D A -0.3698
303 P A 0.0000
304 I A 0.0000
305 L A 1.1217
306 N A 0.3535
307 S A 0.0000
308 T A 0.3865
309 Y A 1.2921
310 W A 0.0000
311 S A 0.0025
312 G A -0.1876
313 S A -0.3450
314 L A 0.0000
315 M A -0.0717
316 M A 0.0000
317 T A 0.0000
318 R A -0.8364
319 L A 0.0000
320 A A 0.0000
321 V A 0.0000
322 K A -1.9100
323 P A -2.0071
324 K A -2.5893
325 S A -1.9276
326 N A -2.0812
327 G A -1.8278
328 G A -1.5696
329 G A -1.2588
330 Y A -1.1911
331 N A -1.4967
332 Q A -1.1204
333 H A -1.3533
334 Q A -1.0915
335 L A -0.7686
336 A A -0.9321
337 L A -1.2204
338 R A -2.1468
339 S A -1.7128
340 I A -1.1879
341 E A -2.0441
342 K A -2.1622
343 G A -2.2250
344 R A -2.6162
345 Y A -2.0122
346 D A -1.8768
347 K A -1.2384
348 V A 0.0000
349 M A 0.0000
350 P A 0.0000
351 Y A 0.0000
352 G A 0.0000
353 P A 0.0000
354 S A 0.0000
355 G A -0.3836
356 I A 0.0000
357 K A -1.9990
358 Q A -1.8500
359 G A -2.0505
360 D A -2.7930
361 T A -1.8447
362 L A 0.0000
363 Y A 0.0000
364 F A 0.0000
365 P A 0.0000
366 A A 0.0000
367 V A 0.0000
368 G A 0.0000
369 F A 0.0000
370 L A 0.0000
371 V A -0.5324
372 R A -0.8333
373 T A -0.6232
374 E A -0.9844
375 F A -1.1854
376 K A -1.9539
377 Y A -1.7912
378 N A -2.2185
379 D A -2.0950
380 S A -1.4208
381 N A -1.7643
382 C A 0.0000
383 P A -0.7637
384 I A -0.5455
385 T A -0.7387
386 K A -1.6262
387 C A -0.8928
388 Q A -1.0198
389 Y A 0.2743
390 S A -0.7097
391 K A -1.8998
392 P A -1.7554
393 E A -1.5766
394 N A -1.0090
395 C A 0.0000
396 R A -1.1477
397 L A -0.6624
398 S A 0.0000
399 M A 0.0000
400 G A 0.0000
401 I A -0.2923
402 R A -1.7259
403 P A -1.4418
404 N A -1.9903
405 S A 0.0000
406 H A -1.2354
407 Y A 0.0000
408 I A 0.0000
409 L A 0.0000
410 R A -0.6252
411 S A 0.0000
412 G A 0.0000
413 L A 0.0000
414 L A 0.0000
415 K A -0.7572
416 Y A 0.0000
417 N A -2.0802
418 L A -1.7423
419 S A -2.1403
420 D A -3.1508
421 G A -2.6939
422 E A -3.2329
423 N A -3.0773
424 P A -2.5820
425 K A -2.3692
426 V A 0.0000
427 V A -0.8005
428 F A 0.0000
429 I A 0.0000
430 E A -1.6233
431 I A 0.0000
432 S A -1.5885
433 D A -2.6463
434 Q A -2.5370
435 R A -1.8907
436 L A 0.0000
437 S A 0.0000
438 I A 0.0000
439 G A 0.0000
440 S A 0.0000
441 P A -0.0026
442 S A 0.0000
443 K A 0.0000
444 I A 0.0000
445 Y A 0.0000
446 D A -0.9793
447 S A 0.0000
448 L A 0.0911
449 G A -0.4491
450 Q A -0.5646
451 P A 0.0000
452 V A 0.0000
453 F A 0.0000
454 Y A 0.0000
455 Q A 0.0000
456 A A 0.0000
457 S A 0.0000
458 F A 0.3589
459 S A 0.0000
460 W A 0.0000
461 D A 0.0000
462 T A 0.0000
463 M A 0.2091
464 I A 0.0000
465 K A 0.0000
466 F A 0.0000
467 G A 0.0000
468 D A -0.3942
469 V A 0.0000
470 L A 1.1186
471 T A 0.3701
472 V A -0.2133
473 N A -1.2505
474 P A -0.8999
475 L A 0.0000
476 V A -0.2465
477 V A 0.0000
478 N A -1.3154
479 W A -1.1233
480 R A -1.3944
481 N A -1.8924
482 N A 0.0000
483 T A -0.6340
484 V A -0.2448
485 I A 0.0000
486 S A 0.0000
487 R A 0.0000
488 P A 0.0000
489 G A 0.0000
490 Q A -2.2167
491 S A -1.5608
492 Q A -1.3094
493 C A 0.0000
494 P A -1.2063
495 R A -0.6792
496 F A 1.0154
497 N A 0.2510
498 T A 0.2386
499 C A -0.1627
500 P A 0.0000
501 E A -0.4278
502 I A 0.0163
503 C A -0.1437
504 W A 0.0496
505 E A 0.0000
506 G A -0.2762
507 V A -0.1270
508 Y A 0.0000
509 N A 0.0000
510 D A 0.0000
511 A A 0.0000
512 F A 0.0000
513 L A 0.0000
514 I A 0.0000
515 D A -0.0162
516 R A 0.3164
517 I A 1.5678
518 N A 0.4362
519 W A 0.0894
520 I A 0.0000
521 S A 0.0000
522 A A 0.0000
523 G A 0.0000
524 V A 0.0000
525 F A 0.0000
526 L A 0.0000
527 D A -1.3055
528 S A -1.7574
529 N A -2.0113
530 Q A -2.4661
531 T A -1.7042
532 A A -1.5598
533 E A -2.1286
534 N A 0.0000
535 P A 0.0000
536 V A 0.0000
537 F A 0.0000
538 T A 0.0000
539 V A 0.0000
540 F A 0.0000
541 K A -1.4236
542 D A -1.6809
543 N A -1.9179
544 E A -1.5804
545 I A -0.9363
546 L A 0.0000
547 Y A 0.0000
548 R A -1.8555
549 A A 0.0000
550 Q A -1.6477
551 L A -0.7605
552 A A -1.0170
553 S A -1.8878
554 E A -3.1633
555 D A -3.0052
556 T A -1.8792
557 N A -1.6290
558 A A 0.0000
559 Q A -1.0387
560 K A -0.8619
561 T A 0.0000
562 I A 0.0000
563 T A 0.0000
564 N A 0.0000
565 C A 0.0000
566 F A 0.0000
567 L A -1.2954
568 L A 0.0000
569 K A -3.2726
570 N A -2.8093
571 K A -2.4365
572 I A 0.0000
573 W A 0.0000
574 C A 0.0000
575 I A 0.0000
576 S A 0.0000
577 L A 0.0000
578 V A 0.0000
579 E A 0.0000
580 I A 0.0000
581 Y A -0.6358
582 D A -1.5579
585 D A -2.8263
586 N A -2.3252
587 V A 0.0000
588 I A -0.5948
589 R A -0.3127
590 P A 0.0000
591 K A 0.2784
592 L A 0.0000
593 F A 0.0000
594 A A 0.0000
595 V A 0.0000
596 K A -1.4902
597 I A 0.0000
598 P A -1.1386
599 E A -1.6301
600 Q A -1.1329
601 C A -0.6701
602 Y A 0.6203
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
ID131A -1.3359 -0.0177 View CSV PDB
LR150A -1.3446 -0.015 View CSV PDB
IE131A -0.915 -0.0178 View CSV PDB
IR160A -0.2371 -0.0313 View CSV PDB
IK517A -0.6627 -0.0184 View CSV PDB
IR517A -0.634 -0.0178 View CSV PDB
IE160A -0.3754 -0.0224 View CSV PDB
LK150A -0.6685 -0.0141 View CSV PDB
LR166A -0.2632 -0.0184 View CSV PDB
LE166A -0.2129 -0.0192 View CSV PDB
YR205A 0.2191 -0.0199 View CSV PDB
YK205A 0.5376 -0.0159 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018