Project name: medea

Status: done

Started: 2026-07-18 17:04:25
Settings
Chain sequence(s) A: MFACAILIAPAARSALISNSKVYLRPLSTALSQNPSLVQSPVVQQHKQATLLPAVRSFQTTPVSRDIDSAAKFIGAGAATVGVAGSGSLFIVEDNPANRLTFSLSPDFEDVLESDTFVDKSGLMLAVFETDKKPMVLCTAPRRFGKTVNLSMMQRFLELEVDENGKEKTTVLEEKDNYKLFSSEKFKLKVMENKKFVETHFGQYPIININFLCDDDVKSKSDAVNVCRSAISEAFRQHSYLYKSKLSPLEDYEKKDCEQWCDEFTYTGIPDAKVIKGLGRLAAYLNKFHKRMVFLLVDEYDSIISNALYKVKNADPETELEELEEAASFPIKVIGYALKKFSEIFKGAFITGILDVGGVSISTLLGNVLRLQFGSKDLYQDFCGFTEDEVCTLFNRFAVKEELGKKAKDNYNGYLNGSKQCLYNPQSIVQFLRNLSLGEGALKNYWQQSGYIHNMYKLFGEGSVRRLLYELLQGVKEDFQFRLRPLDIRDLKSLHNILANQNLTCDQEIVVRFLVSLGYLTYSFDDRKLQIPNAELIDEITHLLRAYFFERFGINSELAEDCSASFSKLTILCNEGESLAQFKEELAKFQNSITCLLQRSTLINPLNEATLQSIITLTCSRAGFLFGNEIIIPKHRTKVDVVLFNDKSGIIMELKCDANTDVQDAFEQIFQKRYYNVFTNKKYFDERKKFPSLSFVMAMHVNSDNKASVMCLRREDVIHVLDDLQLDARKSSLEDRIEIAVNSMGERFINSCREKAIFVS
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[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                                          (00:22:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:22:55)
Show buried residues

Minimal score value
-4.1416
Maximal score value
3.8398
Average score
-0.8187
Total score value
-622.1949

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 1.9873
2 F A 2.6376
3 A A 1.7415
4 C A 1.6859
5 A A 1.8449
6 I A 3.3860
7 L A 3.5249
8 I A 3.1780
9 A A 1.2336
10 P A 0.2765
11 A A -0.4022
12 A A -0.9790
13 R A -1.8927
14 S A -0.7555
15 A A 0.6978
16 L A 2.4159
17 I A 2.4802
18 S A 0.3152
19 N A -1.1165
20 S A -1.0968
21 K A -0.7002
22 V A 1.5505
23 Y A 1.9226
24 L A 1.6452
25 R A -0.2923
26 P A 0.1602
27 L A 1.1034
28 S A 0.4868
29 T A 0.2404
30 A A 0.7304
31 L A 1.1337
32 S A -0.4305
33 Q A -1.6218
34 N A -1.6798
35 P A -0.7327
36 S A 0.2662
37 L A 1.7664
38 V A 1.7918
39 Q A 0.0884
40 S A 0.2779
41 P A 0.7223
42 V A 1.8783
43 V A 1.5349
44 Q A -0.9327
45 Q A -2.1939
46 H A -2.7799
47 K A -3.1883
48 Q A -2.2130
49 A A -0.5646
50 T A 0.5494
51 L A 2.0809
52 L A 2.3969
53 P A 1.1427
54 A A 0.8713
55 V A 1.1935
56 R A -0.7427
57 S A -0.0280
58 F A 0.9503
59 Q A -0.6063
60 T A -0.0519
61 T A 0.0833
62 P A 0.1732
63 V A 0.8378
64 S A -0.5505
65 R A -2.0922
66 D A -2.0790
67 I A -0.2550
68 D A -1.6045
69 S A -0.9721
70 A A -0.0453
71 A A -0.3163
72 K A -0.3471
73 F A 1.9976
74 I A 2.2980
75 G A 0.6814
76 A A 0.2609
77 G A -0.2633
78 A A -0.1515
79 A A 0.2660
80 T A 0.7860
81 V A 1.8967
82 G A 1.2127
83 V A 1.8396
84 A A 0.4702
85 G A -0.3286
86 S A -0.4942
87 G A -0.1203
88 S A 1.0087
89 L A 3.0892
90 F A 3.8398
91 I A 3.4597
92 V A 1.8264
93 E A -1.5132
94 D A -3.0406
95 N A -3.2367
96 P A -2.3976
97 A A -1.7623
98 N A -2.7431
99 R A -2.7039
100 L A -0.9152
101 T A -0.9453
102 F A -0.3493
103 S A -0.5062
104 L A 0.3891
105 S A -0.3648
106 P A -0.7014
107 D A -1.2632
108 F A 0.0000
109 E A -2.1637
110 D A -2.4760
111 V A -1.2973
112 L A 0.0000
113 E A -2.6568
114 S A 0.0000
115 D A -0.9784
116 T A 0.0000
117 F A -0.4736
118 V A -0.0627
119 D A -0.9970
120 K A 0.0000
121 S A 0.0000
122 G A 0.0000
123 L A 0.0000
124 M A 0.0000
125 L A -0.5111
126 A A 0.0000
127 V A 0.0000
128 F A -1.3941
129 E A -2.3678
130 T A -1.6682
131 D A -2.5027
132 K A -2.7493
133 K A -2.0535
134 P A 0.0000
135 M A 0.0000
136 V A 0.0000
137 L A 0.0000
138 C A 0.0000
139 T A 0.0000
140 A A 0.0000
141 P A 0.0000
142 R A -0.7859
143 R A -0.9052
144 F A 0.0000
145 G A -0.2300
146 K A 0.0000
147 T A -0.3321
148 V A -0.2812
149 N A 0.0000
150 L A 0.0000
151 S A -0.5057
152 M A 0.0000
153 M A 0.0000
154 Q A -0.5857
155 R A -0.9375
156 F A 0.0000
157 L A 0.0000
158 E A -0.6209
159 L A 0.0000
160 E A -1.9125
161 V A -2.4401
162 D A -3.1252
163 E A -3.2013
164 N A -2.6807
165 G A 0.0000
166 K A -3.3522
167 E A -3.5267
168 K A -3.5632
169 T A -2.0863
170 T A -0.7356
171 V A -0.1248
172 L A -1.4258
173 E A -2.9313
174 E A -3.2750
175 K A 0.0000
176 D A -3.2862
177 N A -2.1412
178 Y A -1.9744
179 K A -3.0867
180 L A -1.7973
181 F A 0.0000
182 S A -2.0647
183 S A -2.2127
184 E A -3.2960
185 K A -3.1326
186 F A -2.4429
187 K A -3.3627
188 L A 0.0000
189 K A -2.7175
190 V A 0.0000
191 M A -2.6359
192 E A -3.5599
193 N A -3.3498
194 K A -3.8320
195 K A -3.5964
196 F A 0.0000
197 V A 0.0000
198 E A -2.9673
199 T A -1.6945
200 H A -0.9435
201 F A 0.0000
202 G A 0.0000
203 Q A -0.8554
204 Y A 0.0000
205 P A 0.0000
206 I A 0.0000
207 I A 0.0000
208 N A -1.2213
209 I A 0.0000
210 N A -0.9173
211 F A 0.0000
212 L A -0.0798
213 C A 0.0000
214 D A -2.5510
215 D A -3.0110
216 D A -2.3694
217 V A 0.0000
218 K A -2.9560
219 S A -2.4822
220 K A -2.0393
221 S A -1.5953
222 D A -1.8532
223 A A 0.0000
224 V A 0.0000
225 N A -1.5581
226 V A -1.0370
227 C A 0.0000
228 R A 0.0000
229 S A -1.0542
230 A A -0.9207
231 I A 0.0000
232 S A 0.0000
233 E A -2.7491
234 A A 0.0000
235 F A 0.0000
236 R A -2.2043
237 Q A -1.9461
238 H A 0.0000
239 S A -1.7724
240 Y A 0.0000
241 L A 0.0000
242 Y A -2.1834
243 K A -2.5417
244 S A 0.0000
245 K A -1.8942
246 L A -0.8198
247 S A -1.4701
248 P A -1.1448
249 L A 0.0000
250 E A -2.5985
251 D A -2.6143
252 Y A -1.0432
253 E A 0.0000
254 K A -2.6937
255 K A -2.9953
256 D A -2.0378
257 C A 0.0000
258 E A -3.2933
259 Q A -2.3853
260 W A 0.0000
261 C A 0.0000
262 D A -2.0611
263 E A -1.7975
264 F A 0.6243
265 T A -0.3840
266 Y A -0.8298
267 T A -0.5176
268 G A -0.5401
269 I A 0.0000
270 P A -1.2598
271 D A -2.1419
272 A A -1.2547
273 K A -1.6794
274 V A 0.0000
275 I A -0.7916
276 K A -1.3193
277 G A 0.0000
278 L A 0.0000
279 G A 0.0000
280 R A -0.5509
281 L A 0.0000
282 A A 0.0000
283 A A -0.6495
284 Y A 0.0000
285 L A 0.0000
286 N A -1.5022
287 K A -1.7760
288 F A -1.2389
289 H A -1.9394
290 K A -2.4389
291 R A -1.7941
292 M A -0.9682
293 V A 0.0000
294 F A 0.0000
295 L A 0.0000
296 L A 0.0000
297 V A 0.0000
298 D A 0.0000
299 E A 0.0000
300 Y A 0.0000
301 D A 0.0000
302 S A 0.0000
303 I A 0.0000
304 I A 0.0000
305 S A -0.0454
306 N A 0.0000
307 A A 0.0000
308 L A 0.0000
309 Y A 0.0000
310 K A -1.7558
311 V A 0.0000
312 K A -2.8629
313 N A -2.7188
314 A A -1.4885
315 D A -2.1964
316 P A -2.4401
317 E A -2.8304
318 T A -2.5319
319 E A 0.0000
320 L A -2.7049
321 E A -3.2450
322 E A -2.9422
323 L A 0.0000
324 E A -2.6022
325 E A -2.2613
326 A A 0.0000
327 A A 0.0000
328 S A -0.9253
329 F A 0.0000
330 P A 0.0000
331 I A 0.0000
332 K A -0.6878
333 V A 0.0000
334 I A 0.0000
335 G A 0.0000
336 Y A -0.9232
337 A A 0.0000
338 L A 0.0000
339 K A -2.6878
340 K A -2.6035
341 F A -1.5457
342 S A -1.8080
343 E A -2.1539
344 I A -1.2113
345 F A 0.0000
346 K A -0.8971
347 G A 0.0000
348 A A 0.0000
349 F A 0.0000
350 I A 0.0000
351 T A 0.0000
352 G A 0.0000
353 I A 0.0000
354 L A 0.0000
355 D A 0.0000
356 V A 0.0000
357 G A 0.0000
358 G A 0.3300
359 V A 1.5598
360 S A 0.5108
361 I A 0.0000
362 S A 0.1133
363 T A -0.1099
364 L A -0.2875
365 L A 0.0000
366 G A -0.9345
367 N A -1.4930
368 V A -0.3455
369 L A 0.0087
370 R A -0.3535
371 L A 0.0000
372 Q A -0.5641
373 F A 0.0000
374 G A 0.0000
375 S A -0.8121
376 K A -1.9023
377 D A -0.9269
378 L A 0.6114
379 Y A 0.0000
380 Q A 0.0000
381 D A -0.6849
382 F A -0.0840
383 C A 0.0000
384 G A 0.0000
385 F A 0.0000
386 T A -1.1624
387 E A -1.5126
388 D A -2.0078
389 E A -1.3413
390 V A 0.0000
391 C A -0.9497
392 T A -1.2144
393 L A 0.0000
394 F A 0.0000
395 N A -2.1566
396 R A -1.7805
397 F A -1.0118
398 A A -1.3214
399 V A -1.8963
400 K A -3.3489
401 E A -4.1416
402 E A -3.9027
403 L A -2.8066
404 G A 0.0000
405 K A -4.1107
406 K A -3.2038
407 A A 0.0000
408 K A -2.4124
409 D A -3.0380
410 N A -2.1341
411 Y A 0.0000
412 N A -1.0776
413 G A 0.0000
414 Y A 0.0000
415 L A -0.4618
416 N A 0.0000
417 G A 0.0000
418 S A -1.8213
419 K A -2.5450
420 Q A -1.5806
421 C A -1.0454
422 L A 0.0000
423 Y A 0.0000
424 N A 0.0000
425 P A -0.2375
426 Q A -0.4355
427 S A 0.0000
428 I A 0.0000
429 V A 0.0000
430 Q A -0.6932
431 F A 0.0000
432 L A 0.0000
433 R A -0.7513
434 N A -1.0176
435 L A -0.3971
436 S A -0.2595
437 L A 0.4027
438 G A -0.8319
439 E A -2.0087
440 G A -1.4262
441 A A 0.0000
442 L A -0.8751
443 K A -1.9387
444 N A -1.4892
445 Y A 0.0000
446 W A -1.2402
447 Q A -1.6577
448 Q A -1.2999
449 S A -0.8806
450 G A -0.8887
451 Y A -0.4569
452 I A -0.2619
453 H A -0.9328
454 N A -0.6419
455 M A 0.0000
456 Y A -0.4916
457 K A -1.0095
458 L A 0.0000
459 F A 0.0000
460 G A 0.0000
461 E A -1.0149
462 G A -0.6631
463 S A -1.2356
464 V A 0.0000
465 R A -1.4136
466 R A -2.0230
467 L A 0.0000
468 L A 0.0000
469 Y A -0.9176
470 E A -1.5058
471 L A 0.0000
472 L A 0.0000
473 Q A 0.0000
474 G A -1.5377
475 V A 0.0000
476 K A -3.3411
477 E A -2.9631
478 D A -3.4986
479 F A -2.4364
480 Q A -2.5261
481 F A -1.6805
482 R A -2.2180
483 L A -1.1668
484 R A -1.2986
485 P A -0.6804
486 L A 0.0000
487 D A 0.0000
488 I A -0.8941
489 R A -2.0318
490 D A 0.0000
491 L A 0.0000
492 K A -1.5332
493 S A -1.1065
494 L A 0.0000
495 H A 0.0000
496 N A -1.1038
497 I A 0.0000
498 L A 0.0000
499 A A -1.3947
500 N A -1.7559
501 Q A -1.9112
502 N A -1.5380
503 L A -0.5438
504 T A -0.6856
505 C A -1.1283
506 D A -2.0531
507 Q A -1.5234
508 E A -1.7366
509 I A -0.9462
510 V A 0.0000
511 V A 0.0000
512 R A 0.0000
513 F A 0.0000
514 L A 0.0000
515 V A 0.0000
516 S A 0.0000
517 L A 0.1184
518 G A 0.0000
519 Y A 0.0000
520 L A 0.0000
521 T A 0.0000
522 Y A 0.0000
523 S A 0.0000
524 F A -2.3018
525 D A -2.9829
526 D A -3.4628
527 R A -3.8447
528 K A -3.5199
529 L A 0.0000
530 Q A -1.3362
531 I A 0.0000
532 P A 0.0000
533 N A 0.0000
534 A A -0.5620
535 E A 0.0000
536 L A 0.0000
537 I A 0.0121
538 D A -1.7056
539 E A 0.0000
540 I A 0.0000
541 T A -1.0338
542 H A -1.5383
543 L A 0.0000
544 L A 0.0000
545 R A -1.0246
546 A A -0.9390
547 Y A 0.0000
548 F A 0.0000
549 F A -0.9337
550 E A -2.0181
551 R A -1.2934
552 F A -0.3408
553 G A -0.7109
554 I A 0.0000
555 N A -1.8618
556 S A -2.1272
557 E A -3.0249
558 L A -2.3104
559 A A 0.0000
560 E A -3.5159
561 D A -3.2103
562 C A 0.0000
563 S A 0.0000
564 A A -1.6940
565 S A 0.0000
566 F A 0.0000
567 S A -0.5608
568 K A -0.4906
569 L A 0.0000
570 T A 0.0000
571 I A 0.4964
572 L A 0.0000
573 C A 0.0000
574 N A -1.4840
575 E A -2.2219
576 G A -1.7492
577 E A -1.6491
578 S A -0.8887
579 L A -0.2477
580 A A -0.9437
581 Q A -1.7277
582 F A 0.0000
583 K A -2.0612
584 E A -2.9950
585 E A -2.5702
586 L A 0.0000
587 A A -1.9680
588 K A -3.1081
589 F A 0.0000
590 Q A 0.0000
591 N A -1.9827
592 S A -1.7313
593 I A 0.0000
594 T A -1.6892
595 C A -1.3655
596 L A 0.0000
597 L A 0.0000
598 Q A -2.6334
599 R A -2.2535
600 S A -1.2426
601 T A -0.5517
602 L A 0.6124
603 I A 0.0000
604 N A -1.3296
605 P A -1.0632
606 L A -1.2927
607 N A -1.8559
608 E A -2.4283
609 A A -0.9059
610 T A -0.7315
611 L A 0.0000
612 Q A -1.0958
613 S A -0.4266
614 I A 0.0000
615 I A 0.0000
616 T A 0.0000
617 L A 0.0000
618 T A 0.0000
619 C A 0.0000
620 S A -0.8703
621 R A -2.3400
622 A A -0.9376
623 G A -1.1722
624 F A 0.0000
625 L A -0.5220
626 F A 0.0000
627 G A 0.0000
628 N A -1.5049
629 E A -2.4668
630 I A 0.0000
631 I A -1.1560
632 I A 0.0000
633 P A -1.5961
634 K A -2.3566
635 H A -2.3204
636 R A -2.7196
637 T A -2.2698
638 K A -2.5140
639 V A 0.0000
640 D A -1.7223
641 V A 0.0000
642 V A 0.0000
643 L A 0.0000
644 F A 0.0000
645 N A -1.6178
646 D A -2.5203
647 K A -2.2869
648 S A 0.0000
649 G A 0.0000
650 I A 0.0000
651 I A 0.0000
652 M A 0.0000
653 E A 0.0000
654 L A 0.0000
655 K A -2.0187
656 C A -2.0327
657 D A -2.7805
658 A A -1.7679
659 N A -2.2598
660 T A -2.2451
661 D A -2.3819
662 V A 0.0000
663 Q A -1.5521
664 D A -2.4515
665 A A 0.0000
666 F A 0.0000
667 E A -2.0134
668 Q A -1.6661
669 I A 0.0000
670 F A 0.0000
671 Q A -2.0598
672 K A -2.1158
673 R A -1.6027
674 Y A 0.0000
675 Y A 0.0000
676 N A 0.0000
677 V A 0.0000
678 F A 0.0000
679 T A -0.8697
680 N A 0.0000
681 K A -2.9787
682 K A -3.4025
683 Y A -2.1556
684 F A 0.0000
685 D A -3.2787
686 E A -3.7969
687 R A 0.0000
688 K A -3.0839
689 K A -2.0206
690 F A -0.1315
691 P A 0.0000
692 S A -0.5388
693 L A 0.0000
694 S A 0.0000
695 F A 0.0000
696 V A 0.0000
697 M A 0.0000
698 A A 0.0000
699 M A 0.0000
700 H A -1.5259
701 V A 0.0000
702 N A -2.1373
703 S A -1.9071
704 D A -2.7370
705 N A 0.0000
706 K A -2.1956
707 A A 0.0000
708 S A -0.4947
709 V A 0.0000
710 M A 0.0000
711 C A 0.0000
712 L A 0.0000
713 R A 0.0000
714 R A -0.9263
715 E A -0.9736
716 D A -1.0736
717 V A 0.0000
718 I A -1.0094
719 H A -2.3065
720 V A 0.0000
721 L A 0.0000
722 D A -3.3926
723 D A -3.0044
724 L A -2.0907
725 Q A -2.6849
726 L A -2.0055
727 D A -2.9380
728 A A -2.5965
729 R A -3.0557
730 K A -2.5951
731 S A -1.4319
732 S A -1.1407
733 L A 0.0000
734 E A -0.8716
735 D A -1.4135
736 R A -1.5569
737 I A 0.0000
738 E A -0.7559
739 I A -0.3904
740 A A 0.0000
741 V A -1.3325
742 N A -1.3189
743 S A -0.9210
744 M A -1.1657
745 G A -2.0240
746 E A -3.2253
747 R A -2.9271
748 F A 0.0000
749 I A 0.0000
750 N A -2.5980
751 S A -2.3413
752 C A 0.0000
753 R A -2.0451
754 E A -2.4775
755 K A -1.9852
756 A A -0.8583
757 I A 0.0000
758 F A 1.1493
759 V A 0.1962
760 S A -0.0968
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Laboratory of Theory of Biopolymers 2018