Project name: 2a9def8aa116a51

Status: done

Started: 2025-02-02 15:34:48
Settings
Chain sequence(s) A: MNTRRQQAQNIRNNAAELAANRPHPQHINNKEEYEYRRPKKDGNEPSHIANFTKGLPHDEHTGLLLNSADYDQFVLGIQSGDTTDFARTPLGPAELPKVHGCLSKQKIDCDDDHRSGFWKSQIAQGAAGGDGAKLRAWESAGAGLVFDLEGPDAQAVTMPPAPRLESPELTSEIAEVYSQALLRDIHFSQLRDPGLGDQVNACDSCPTQLSIYEAIDILNTVQIEGQNWFSANCCDLTDDEQARQRPLVTRQNIFRGIAPGDDVGPYLSQFLLIGNNALGGGVFGQEAGHIGYGAIRIDQRVRKATPCKDFMTNFETWLDVQNGADLRGLETYVDADPGKCREFPAYRVITTPRDLATYVHYDALYEAYLNACLILLGMGAPFDPGIPFGGPQILTLVCEAATRGLKAVRFQKFNVHRRLRPEALGGLVDRYKHGKGAGDELKPVAALVEALENVGLLSKVVAHNQLQNQNLDRSGDPSSAGDNYFLPMAFPEGSPMHPSYGAGHATVAGACVTMLKAFFDHGWQLNLGMANGKYISYEPNQDGSSLQQVLLDCPLTVEGELNKIAANISIGRDWAGVHYFTDYIESLRLGEKIAIGILEEQKLTYGENFTMTVPLYDGGSIQI
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                                          (00:10:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:03)
Show buried residues

Minimal score value
-4.1652
Maximal score value
2.4814
Average score
-0.5347
Total score value
-333.6729

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 0.0925
2 N A -1.9372
3 T A -2.4986
4 R A -3.8694
5 R A -4.1652
6 Q A -3.9814
7 Q A -3.9413
8 A A -3.1772
9 Q A -3.9054
10 N A -3.7165
11 I A -2.4398
12 R A -2.9972
13 N A -3.4905
14 N A -2.8014
15 A A 0.0000
16 A A -1.8537
17 E A -2.8367
18 L A -1.6821
19 A A -1.5205
20 A A -1.5951
21 N A -2.0247
22 R A -1.4940
23 P A -1.3440
24 H A -1.8856
25 P A -1.1662
26 Q A -1.2233
27 H A -0.2954
28 I A 0.7603
29 N A -0.4098
30 N A -1.1369
31 K A -1.7233
32 E A 0.0000
33 E A 0.0000
34 Y A 0.2190
35 E A -1.1088
36 Y A 0.0000
37 R A -2.1783
38 R A -2.4234
39 P A -2.9650
40 K A -3.6758
41 K A -3.7773
42 D A -3.4449
43 G A -3.0520
44 N A -3.1120
45 E A -1.8344
46 P A -0.8324
47 S A 0.0000
48 H A 0.0000
49 I A 0.0000
50 A A 0.0000
51 N A 0.0000
52 F A 0.0000
53 T A 0.0000
54 K A 0.0000
55 G A 0.0000
56 L A 0.0000
57 P A 0.0000
58 H A 0.0000
59 D A -1.0294
60 E A -1.3024
61 H A -1.3691
62 T A -0.9813
63 G A 0.0000
64 L A 0.0000
65 L A 0.0000
66 L A -0.2252
67 N A -0.6958
68 S A -0.5556
69 A A -0.9942
70 D A 0.0000
71 Y A 0.0000
72 D A -1.4621
73 Q A 0.0000
74 F A 0.0000
75 V A 0.0000
76 L A -0.0578
77 G A 0.0000
78 I A 0.0000
79 Q A -0.6609
80 S A -0.8523
81 G A -1.1520
82 D A -1.7527
83 T A -1.2534
84 T A -1.2123
85 D A -1.5203
86 F A -0.9426
87 A A -0.9317
88 R A -1.7517
89 T A 0.0000
90 P A 0.0000
91 L A -0.2768
92 G A 0.0000
93 P A 0.0000
94 A A 0.0000
95 E A -2.4572
96 L A -1.1554
97 P A 0.0000
98 K A -1.1572
99 V A 0.5470
100 H A -0.9296
101 G A -0.5160
102 C A -0.0476
103 L A 0.0000
104 S A 0.0000
105 K A -2.4036
106 Q A -2.4155
107 K A -1.5790
108 I A -0.3694
109 D A 0.0000
110 C A -0.6660
111 D A -2.2124
112 D A -2.7167
113 D A -3.3856
114 H A -3.1550
115 R A -2.1283
116 S A -1.8724
117 G A -0.9440
118 F A -0.1371
119 W A 0.0000
120 K A -1.2051
121 S A 0.0000
122 Q A -1.3904
123 I A -0.4874
124 A A 0.0000
125 Q A -1.7139
126 G A -1.3662
127 A A -1.1299
128 A A -1.3417
129 G A -1.1114
130 G A -1.5601
131 D A -2.7689
132 G A 0.0000
133 A A 0.0000
134 K A -1.8565
135 L A -0.3931
136 R A -0.5389
137 A A -0.3258
138 W A 0.0000
139 E A -1.5585
140 S A -0.9770
141 A A -0.6114
142 G A -0.4468
143 A A 0.4827
144 G A 0.0000
145 L A 1.5807
146 V A 2.1264
147 F A 2.4814
148 D A 1.2182
149 L A 1.4039
150 E A 0.2700
151 G A 0.0000
152 P A 0.0000
153 D A -0.0887
154 A A 0.0000
155 Q A -0.7545
156 A A -1.1494
157 V A -1.0200
158 T A -0.4890
159 M A 0.0000
160 P A -0.2740
161 P A -0.4664
162 A A 0.0000
163 P A 0.0000
164 R A -1.2063
165 L A 0.0000
166 E A -2.2651
167 S A -1.3848
168 P A -1.2142
169 E A 0.0000
170 L A 0.0000
171 T A 0.0000
172 S A 0.0000
173 E A 0.0000
174 I A 0.0000
175 A A 0.0000
176 E A 0.0000
177 V A 0.0000
178 Y A 0.0000
179 S A 0.0000
180 Q A 0.0000
181 A A 0.0000
182 L A 0.0000
183 L A 0.0000
184 R A 0.0000
185 D A -0.4895
186 I A -0.2996
187 H A 0.0000
188 F A 0.0000
189 S A 0.0000
190 Q A -0.7795
191 L A 0.0000
192 R A 0.0000
193 D A -1.2682
194 P A -1.2137
195 G A -0.8555
196 L A -0.5811
197 G A -1.2141
198 D A -2.1307
199 Q A -1.3961
200 V A -0.8366
201 N A -1.3636
202 A A 0.0000
203 C A -0.4153
204 D A -1.0626
205 S A -0.7026
206 C A -0.2647
207 P A -0.1959
208 T A -0.3784
209 Q A -0.5745
210 L A 0.0000
211 S A 0.0431
212 I A 0.0000
213 Y A 0.5443
214 E A -0.6988
215 A A 0.0000
216 I A -0.4018
217 D A -1.6379
218 I A 0.0000
219 L A 0.0000
220 N A -0.7289
221 T A -1.0510
222 V A 0.0000
223 Q A -1.9976
224 I A 0.0000
225 E A -2.5719
226 G A -1.8211
227 Q A -1.8744
228 N A 0.0000
229 W A 0.0000
230 F A 0.0000
231 S A -0.4581
232 A A 0.0000
233 N A -1.3558
234 C A -0.6069
235 C A -0.4212
236 D A -1.8424
237 L A -1.5164
238 T A -1.6963
239 D A -2.7363
240 D A -2.4691
241 E A -2.0447
242 Q A -2.0289
243 A A -1.4546
244 R A 0.0000
245 Q A -0.9931
246 R A 0.0000
247 P A 0.2332
248 L A 0.9617
249 V A 0.0000
250 T A -0.2776
251 R A -0.7875
252 Q A -1.5104
253 N A -0.9565
254 I A 0.0000
255 F A 0.0000
256 R A 0.0000
257 G A -0.0942
258 I A -0.0548
259 A A 0.0000
260 P A -0.6286
261 G A -0.4168
262 D A 0.0000
263 D A -1.6680
264 V A -0.3251
265 G A 0.0000
266 P A 0.0000
267 Y A 0.0000
268 L A 0.0000
269 S A 0.0000
270 Q A 0.0000
271 F A 0.0000
272 L A 0.0000
273 L A 0.0000
274 I A 0.0000
275 G A 0.0000
276 N A 0.0000
277 N A -1.1007
278 A A 0.0000
279 L A 1.0792
280 G A -0.0169
281 G A -0.2496
282 G A 0.1609
283 V A 1.5702
284 F A 0.6038
285 G A -0.6565
286 Q A -1.2346
287 E A -1.6698
288 A A -0.7675
289 G A 0.0000
290 H A 0.0000
291 I A 0.0000
292 G A -0.1310
293 Y A 0.5309
294 G A 0.3480
295 A A 0.8502
296 I A 1.4895
297 R A -0.6785
298 I A -0.7028
299 D A -1.5257
300 Q A 0.0000
301 R A -0.6594
302 V A -0.1702
303 R A -0.5186
304 K A 0.0000
305 A A -0.1449
306 T A -0.3609
307 P A -0.3343
308 C A -0.3858
309 K A -0.5584
310 D A 0.0000
311 F A 0.0000
312 M A 0.0000
313 T A 0.0000
314 N A 0.0000
315 F A 0.0000
316 E A 0.0000
317 T A 0.0000
318 W A 0.0000
319 L A 0.0000
320 D A 0.0000
321 V A 0.0000
322 Q A 0.0000
323 N A 0.0000
324 G A 0.0000
325 A A 0.0000
326 D A 0.0000
327 L A 0.0000
328 R A -1.9371
329 G A -1.1694
330 L A -0.2778
331 E A -0.4281
332 T A -0.1444
333 Y A -0.0131
334 V A -0.4767
335 D A -1.9608
336 A A -1.8606
337 D A -2.0326
338 P A -1.6666
339 G A -1.5687
340 K A -2.1923
341 C A -1.0180
342 R A -1.4364
343 E A -2.4790
344 F A -1.5496
345 P A -1.0647
346 A A 0.0000
347 Y A -0.5022
348 R A 0.0000
349 V A 0.0000
350 I A 0.0000
351 T A 0.0000
352 T A 0.0000
353 P A 0.0000
354 R A 0.0000
355 D A 0.0000
356 L A 0.0000
357 A A 0.0000
358 T A 0.0000
359 Y A 0.3454
360 V A 0.0000
361 H A 0.4927
362 Y A 1.2501
363 D A 0.4680
364 A A 0.3915
365 L A 0.5904
366 Y A 0.3960
367 E A -0.2125
368 A A 0.0000
369 Y A 0.0000
370 L A 0.3100
371 N A 0.0000
372 A A 0.0000
373 C A 0.0000
374 L A 0.0000
375 I A 0.0000
376 L A 0.0000
377 L A 0.1906
378 G A -0.2683
379 M A -0.5299
380 G A -0.3631
381 A A 0.0000
382 P A 0.0003
383 F A 0.1227
384 D A -0.2872
385 P A -0.2946
386 G A -0.3835
387 I A 0.0000
388 P A 0.2005
389 F A 1.6291
405 G A -0.2479
406 G A -0.4028
407 P A -0.6467
408 Q A -0.8362
409 I A 0.0000
410 L A 0.0562
411 T A -0.2020
412 L A 0.0000
413 V A 0.0000
414 C A 0.1272
415 E A -0.3391
416 A A 0.0000
417 A A 0.0000
418 T A -0.1743
419 R A -0.0124
420 G A 0.0000
421 L A -0.0089
422 K A 0.1580
423 A A 0.0000
424 V A 0.0000
425 R A -0.1801
426 F A 0.1497
427 Q A 0.0000
428 K A 0.0000
429 F A 0.0000
430 N A 0.0000
431 V A 0.0000
432 H A 0.0000
433 R A 0.0000
434 R A 0.0000
435 L A 0.0000
436 R A 0.0000
437 P A 0.0000
438 E A 0.0000
439 A A 0.0066
440 L A 0.0000
441 G A 0.0000
442 G A 0.0000
443 L A 0.0000
444 V A 0.0000
445 D A 0.0000
446 R A 0.0000
447 Y A -0.6710
448 K A -1.0429
449 H A -1.2456
450 G A -1.1330
451 K A -1.1688
452 G A -1.1620
453 A A -1.1789
454 G A -2.0247
455 D A -2.8143
456 E A 0.0000
457 L A 0.0000
458 K A -2.5956
459 P A -1.6513
460 V A 0.0000
461 A A 0.0000
462 A A -1.6832
463 L A 0.0000
464 V A 0.0000
465 E A -2.8133
466 A A 0.0000
467 L A 0.0000
468 E A -2.9162
469 N A -2.6121
470 V A -1.6592
471 G A -1.3998
472 L A 0.0000
473 L A 0.0000
474 S A -0.8591
475 K A -0.5801
476 V A 0.0000
477 V A -0.3620
478 A A -0.3905
479 H A 0.0000
480 N A 0.0000
481 Q A -1.1608
482 L A -0.2078
483 Q A 0.0000
484 N A 0.0000
485 Q A -1.1149
486 N A -0.4128
487 L A 0.6273
488 D A -0.3116
489 R A 0.0000
490 S A -0.7100
491 G A -0.7669
492 D A 0.0000
493 P A -0.5835
494 S A -0.5538
495 S A -0.9169
496 A A -0.8617
497 G A -1.0747
498 D A -1.4406
499 N A 0.0000
500 Y A -0.2771
501 F A 0.0000
502 L A 0.0000
503 P A 0.0000
504 M A 0.0000
505 A A 0.0000
506 F A 0.0000
507 P A 0.0000
508 E A 0.0000
509 G A 0.0000
510 S A 0.0000
511 P A -0.3346
512 M A 0.0000
513 H A 0.0000
514 P A 0.0000
515 S A 0.0000
516 Y A 0.0000
517 G A 0.0000
518 A A 0.0000
519 G A -0.0765
520 H A 0.0039
521 A A 0.0000
522 T A 0.0000
523 V A 0.0000
524 A A 0.0000
525 G A 0.0000
526 A A 0.0000
527 C A 0.0000
528 V A 0.0000
529 T A 0.0000
530 M A 0.0000
531 L A 0.0000
532 K A 0.0000
533 A A 0.0000
534 F A 0.0000
535 F A 0.0000
536 D A -0.7979
537 H A -0.7999
538 G A -0.7697
539 W A -0.8355
540 Q A -1.4972
541 L A 0.0000
542 N A -1.3514
543 L A 0.0000
544 G A -0.1985
545 M A 0.0288
546 A A -0.5954
547 N A -1.5219
548 G A -1.5451
549 K A -1.6739
550 Y A -0.6946
551 I A -0.3521
552 S A 0.0000
553 Y A 0.0000
554 E A 0.0000
555 P A 0.0000
556 N A -1.0775
557 Q A -1.2952
558 D A -0.8940
559 G A 0.0000
560 S A -0.6565
561 S A -0.7579
562 L A -0.9759
563 Q A -1.6218
564 Q A -1.1882
565 V A 0.0000
566 L A -0.3202
567 L A 0.0000
568 D A -1.7604
569 C A -0.5497
570 P A -0.6203
571 L A 0.0000
572 T A -0.7622
573 V A 0.0000
574 E A -0.6244
575 G A 0.0000
576 E A 0.0000
577 L A 0.0000
578 N A 0.0000
579 K A 0.0000
580 I A 0.0000
581 A A 0.0000
582 A A 0.0000
583 N A 0.0000
584 I A 0.0000
585 S A 0.0000
586 I A 0.0000
587 G A 0.0000
588 R A 0.0000
589 D A 0.0000
590 W A 0.0000
591 A A 0.0000
592 G A 0.0000
593 V A 0.0000
594 H A 0.0000
595 Y A 0.0000
596 F A 0.0000
597 T A 0.0000
598 D A 0.0000
599 Y A 0.0000
600 I A 0.0000
601 E A 0.0000
602 S A 0.0000
603 L A 0.0000
604 R A -0.9321
605 L A 0.0000
606 G A 0.0000
607 E A 0.0000
608 K A -1.5073
609 I A 0.0000
610 A A 0.0000
611 I A -0.4364
612 G A 0.0000
613 I A 0.0000
614 L A 0.0000
615 E A -0.7123
616 E A 0.0000
617 Q A -0.4037
618 K A -0.6023
619 L A -0.5763
620 T A -0.3656
621 Y A -0.3898
622 G A -1.2664
623 E A -2.4269
624 N A -2.0580
625 F A -1.0089
626 T A -0.8520
627 M A 0.0000
628 T A -0.4343
629 V A 0.0000
630 P A 0.0000
631 L A -0.6405
632 Y A 0.0000
633 D A -1.9849
634 G A -1.3839
635 G A -0.9699
636 S A -0.4426
637 I A 0.2147
638 Q A -0.7932
639 I A -0.3150
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Laboratory of Theory of Biopolymers 2018