Project name: iso1

Status: done

Started: 2024-07-11 00:44:11
Settings
Chain sequence(s) A: MKCPKILAALLGCAVLAGVPAMPAHAAINSMSLGASYDAQQANITFRVYSSQATRIVLYLYSAGYGVQESATYTLSPAGSGVWAVTVPVSSIKAAGITGAVYYGYRAWGPNWPYASNWGKGSQAGFVSDVDANGDRFNPNKLLLDPYAQEVSQDPLNPSNQNGNVFASGASYRTTDSGIYAPKGVVLVPSTQSTGTKPTRAQKDDVIYEVHVRGFTEQDTSIPAQYRGTYYGAGLKASYLASLGVTAVEFLPVQETQNDANDVVPNSDANQNYWGYMTENYFSPDRRYAYNKAAGGPTAEFQAMVQAFHNAGIKVYMDVVYNHTAEGGTWTSSDPTTATIYSWRGLDNATYYELTSGNQYFYDNTGIGANFNTYNTVAQNLIVDSLAYWANTMGVDGFRFDLASVLGNSCLNGAYTASAPNCPNGGYNFDAADSNVAINRILREFTVRPAAGGSGLDLFAEPWAIGGNSYQLGGFPQGWSEWNGLFRDSLRQAQNELGSMTIYVTQDANDFSGSSNLFQSSGRSPWNSINFIDVHDGMTLKDVYSCNGANNSQAWPYGPSDGGTSTNYSWDQGMSAGTGAAVDQRRAARTGMAFEMLSAGTPLMQGGDEYLRTLQCNNNAYNLDSSANWLTYSWTTDQSNFYTFAQRLIAFRKAHPALRPSSWYSGSQLTWYQPSGAVADSNYWNNTSNYAIAYAINGPSLGDSNSIYVAYNGWSSSVTFTLPAPPSGTQWYRVTDTCDWNDGASTFVAPGSETLIGGAGTTYGQCGQSLLLLISK
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                                          (00:02:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:54)
Show buried residues

Minimal score value
-2.2228
Maximal score value
3.1427
Average score
-0.1715
Total score value
-133.0682

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 0.3920
2 K A -1.0508
3 C A -0.2320
4 P A -0.1259
5 K A -0.4080
6 I A 2.2931
7 L A 2.7050
8 A A 1.8594
9 A A 2.0467
10 L A 3.1427
11 L A 2.9092
12 G A 2.0520
13 C A 2.3597
14 A A 2.2216
15 V A 3.0681
16 L A 2.8009
17 A A 1.6255
18 G A 1.0814
19 V A 2.1454
20 P A 0.7533
21 A A 0.8058
22 M A 0.9804
23 P A -0.0337
24 A A -0.2811
25 H A -0.7607
26 A A -0.3814
27 A A 0.0486
28 I A 0.4952
29 N A -0.0900
30 S A -0.1033
31 M A -0.1755
32 S A -0.3128
33 L A 0.0000
34 G A 0.0000
35 A A -0.1976
36 S A -0.3058
37 Y A -0.4497
38 D A -1.1519
39 A A -0.9345
40 Q A -1.7717
41 Q A -1.4122
42 A A -1.0632
43 N A -1.0208
44 I A 0.0000
45 T A -0.3137
46 F A 0.0000
47 R A -0.3985
48 V A 0.0000
49 Y A 0.0000
50 S A 0.0000
51 S A -0.5783
52 Q A -0.9152
53 A A -0.5765
54 T A -0.4830
55 R A -0.8034
56 I A 0.0000
57 V A 0.0000
58 L A 0.0000
59 Y A 0.0000
60 L A 0.0000
61 Y A 0.0000
62 S A -0.5623
63 A A -0.0632
64 G A 0.1762
65 Y A 0.3189
66 G A -0.0709
67 V A 0.0351
68 Q A -0.9162
69 E A -0.8084
70 S A -0.7360
71 A A -0.3177
72 T A -0.0037
73 Y A 0.2660
74 T A -0.1120
75 L A 0.0000
76 S A -0.4781
77 P A -0.6623
78 A A -0.4254
79 G A -0.6939
80 S A -0.5475
81 G A -0.5522
82 V A 0.0000
83 W A 0.0000
84 A A -0.2069
85 V A 0.1044
86 T A -0.1510
87 V A 0.0000
88 P A -0.6831
89 V A -0.6783
90 S A -0.8227
91 S A -0.7705
92 I A 0.0000
93 K A -1.9924
94 A A -0.9883
95 A A -0.8607
96 G A -1.1466
97 I A 0.0000
98 T A -0.9978
99 G A -0.7895
100 A A -0.0320
101 V A 0.0000
102 Y A 0.1166
103 Y A 0.0000
104 G A 0.0000
105 Y A 0.0000
106 R A 0.0000
107 A A 0.0000
108 W A 0.0000
109 G A 0.0000
110 P A -0.0419
111 N A 0.0000
112 W A 0.0000
113 P A 0.5330
114 Y A 0.5839
115 A A -0.1179
116 S A -0.6001
117 N A -1.3456
118 W A -0.8099
119 G A -1.0565
120 K A -1.1148
121 G A -0.9280
122 S A -1.0439
123 Q A -0.9002
124 A A -0.4452
125 G A 0.2775
126 F A 0.9609
127 V A 1.6981
128 S A 0.7723
129 D A 0.0000
130 V A 0.0000
131 D A -0.5104
132 A A -0.8637
133 N A -1.5353
134 G A 0.0000
135 D A 0.0000
136 R A 0.0000
137 F A 0.0000
138 N A 0.0000
139 P A 0.0000
140 N A 0.0000
141 K A 0.0000
142 L A 0.0000
143 L A 0.0000
144 L A 0.0000
145 D A 0.0000
146 P A 0.0000
147 Y A 0.0000
148 A A 0.0000
149 Q A -0.5933
150 E A 0.0000
151 V A 0.0000
152 S A 0.0000
153 Q A 0.0000
154 D A 0.0000
155 P A 0.0000
156 L A -0.8344
157 N A 0.0000
158 P A -0.5772
159 S A -0.6756
160 N A -1.1696
161 Q A -1.9495
162 N A -1.8068
163 G A -1.1674
164 N A -1.1058
165 V A 0.0000
166 F A 0.0000
167 A A 0.0000
168 S A 0.0000
169 G A 0.0000
170 A A -0.0398
171 S A -0.1817
172 Y A -0.1137
173 R A -0.4171
174 T A -0.5761
175 T A -0.4840
176 D A -0.5655
177 S A 0.0000
178 G A 0.0000
179 I A 0.2416
180 Y A 0.2442
181 A A 0.0000
182 P A 0.0000
183 K A 0.0000
184 G A 0.0000
185 V A 0.0000
186 V A 0.0000
187 L A 0.6379
188 V A 1.0662
189 P A 0.2508
190 S A -0.0454
191 T A -0.2354
192 Q A -0.6205
193 S A -0.5916
194 T A -0.9143
195 G A -1.0185
196 T A -0.8805
197 K A -1.0887
198 P A -0.8079
199 T A -0.6198
200 R A -0.7411
201 A A 0.0000
202 Q A 0.0000
203 K A -0.5041
204 D A -0.7648
205 D A 0.0000
206 V A 0.0000
207 I A 0.0000
208 Y A 0.0000
209 E A 0.0000
210 V A 0.0000
211 H A 0.0000
212 V A 0.0000
213 R A -0.3757
214 G A 0.0000
215 F A 0.0000
216 T A 0.0000
217 E A -0.8764
218 Q A -0.7087
219 D A 0.0000
220 T A -0.4074
221 S A -0.2592
222 I A 0.0000
223 P A -0.5303
224 A A -0.7979
225 Q A -0.9621
226 Y A -0.1104
227 R A -0.6297
228 G A 0.0000
229 T A 0.0000
230 Y A 0.0000
231 Y A 0.8756
232 G A 0.0000
233 A A 0.0000
234 G A 0.5069
235 L A 0.8365
236 K A 0.0000
237 A A 0.0000
238 S A -0.1857
239 Y A 0.1260
240 L A 0.0000
241 A A -0.1337
242 S A -0.2539
243 L A 0.0000
244 G A -0.4048
245 V A 0.0000
246 T A 0.0000
247 A A 0.0000
248 V A 0.0000
249 E A 0.0000
250 F A 0.0000
251 L A 0.0000
252 P A 0.0000
253 V A 0.0000
254 Q A 0.0000
255 E A 0.0000
256 T A 0.0000
257 Q A -0.3406
258 N A 0.0000
259 D A -0.6297
260 A A -0.7018
261 N A 0.0000
262 D A -1.1061
263 V A 0.1273
264 V A 0.3983
265 P A -0.6948
266 N A -1.2056
267 S A -0.8246
268 D A -0.8480
269 A A -0.8261
270 N A -1.3755
271 Q A 0.0000
272 N A -0.4060
273 Y A 0.0000
274 W A 0.0000
275 G A 0.0000
276 Y A 0.3148
277 M A 0.2920
278 T A 0.0000
279 E A 0.0000
280 N A 0.0000
281 Y A 0.0000
282 F A 0.0000
283 S A 0.0000
284 P A 0.0000
285 D A 0.0000
286 R A -0.4992
287 R A 0.0000
288 Y A 0.0000
289 A A 0.0000
290 Y A 0.4290
291 N A -0.8035
292 K A -1.2813
293 A A -0.6418
294 A A -0.2354
295 G A -0.2277
296 G A 0.0000
297 P A 0.0000
298 T A 0.0000
299 A A -0.2474
300 E A 0.0000
301 F A 0.0000
302 Q A 0.0000
303 A A -0.0898
304 M A 0.0000
305 V A 0.0000
306 Q A -1.0977
307 A A -0.5205
308 F A 0.0000
309 H A 0.0000
310 N A -1.6277
311 A A -0.8024
312 G A -0.8377
313 I A 0.0000
314 K A 0.0000
315 V A 0.0000
316 Y A 0.0000
317 M A 0.0000
318 D A 0.0000
319 V A 0.0000
320 V A 0.0000
321 Y A 0.0000
322 N A 0.0000
323 H A 0.0000
324 T A 0.0000
325 A A 0.1403
326 E A 0.0000
327 G A 0.0454
328 G A 0.0164
329 T A 0.1253
330 W A 0.3861
331 T A -0.0788
332 S A -0.3286
333 S A -0.4798
334 D A -0.6171
335 P A -0.3532
336 T A -0.2214
337 T A -0.1017
338 A A 0.0000
339 T A -0.0451
340 I A 0.0000
341 Y A 0.0000
342 S A 0.0000
343 W A 0.0000
344 R A 0.0000
345 G A 0.0000
346 L A 0.0000
347 D A 0.0000
348 N A 0.0000
349 A A -0.3452
350 T A 0.0000
351 Y A 0.0000
352 Y A 0.0000
353 E A 0.0000
354 L A 0.0000
355 T A -0.3633
356 S A -0.3305
357 G A -0.8435
358 N A -0.8193
359 Q A -0.6491
360 Y A -0.1591
361 F A 0.0000
362 Y A -0.3892
363 D A -0.6504
364 N A 0.0000
365 T A 0.0000
366 G A -0.0692
367 I A 0.1757
368 G A -0.1928
369 A A 0.0000
370 N A 0.0000
371 F A 0.0000
372 N A 0.0000
373 T A 0.0000
374 Y A -0.0703
375 N A -0.1932
376 T A -0.2452
377 V A 0.1037
378 A A 0.0000
379 Q A 0.0000
380 N A -0.0789
381 L A 0.0000
382 I A 0.0000
383 V A 0.0000
384 D A 0.0000
385 S A 0.0000
386 L A 0.0000
387 A A 0.0000
388 Y A 0.0000
389 W A 0.0000
390 A A 0.0000
391 N A -1.2934
392 T A -0.7597
393 M A 0.0000
394 G A 0.0000
395 V A 0.0000
396 D A 0.0000
397 G A 0.0000
398 F A 0.0000
399 R A 0.0000
400 F A 0.0000
401 D A 0.0000
402 L A 0.5935
403 A A 0.0000
404 S A 0.0000
405 V A 0.0000
406 L A 0.0000
407 G A 0.0000
408 N A 0.0000
409 S A 0.0000
410 C A 0.0000
411 L A 0.6504
412 N A 0.0000
413 G A 0.0000
414 A A 0.3268
415 Y A 1.3226
416 T A 0.5503
417 A A 0.3679
418 S A 0.2157
419 A A 0.1666
420 P A -0.2771
421 N A -0.6443
422 C A -0.5116
423 P A -0.8948
424 N A -1.4566
425 G A -1.1353
426 G A 0.0000
427 Y A 0.0000
428 N A -0.8398
429 F A 0.0000
430 D A -0.8202
431 A A -0.5421
432 A A -0.4679
433 D A -0.9352
434 S A -0.9571
435 N A -1.5320
436 V A 0.0000
437 A A 0.0000
438 I A 0.0000
439 N A -0.7368
440 R A 0.0000
441 I A 0.0000
442 L A 0.0174
443 R A -0.2304
444 E A 0.0000
445 F A 0.1316
446 T A 0.1138
447 V A 0.1509
448 R A 0.0000
449 P A -0.2371
450 A A -0.2158
451 A A -0.2249
452 G A -0.4173
453 G A -0.4664
454 S A -0.4856
455 G A -0.1837
456 L A 0.0000
457 D A 0.0000
458 L A 0.0000
459 F A 0.0000
460 A A 0.0000
461 E A 0.0866
462 P A 0.0000
463 W A 1.0258
464 A A 0.9973
465 I A 1.6242
466 G A 0.0176
467 G A -0.6835
468 N A -0.3882
469 S A 0.0000
470 Y A 1.3538
471 Q A 0.3333
472 L A 0.4912
473 G A -0.2815
474 G A -0.2258
475 F A 0.0000
476 P A -0.7634
477 Q A -1.3597
478 G A -0.6141
479 W A 0.0000
480 S A 0.0000
481 E A 0.0000
482 W A 0.0000
483 N A 0.0000
484 G A 0.0000
485 L A 0.4253
486 F A 0.0000
487 R A -0.2919
488 D A -0.2793
489 S A -0.0661
490 L A 0.0000
491 R A 0.0000
492 Q A -0.1367
493 A A 0.0000
494 Q A 0.0000
495 N A 0.0000
496 E A -0.2551
497 L A -0.0131
498 G A -0.3729
499 S A -0.3236
500 M A 0.1826
501 T A 0.2636
502 I A 0.0000
503 Y A 0.8598
504 V A 0.0000
505 T A -0.0475
506 Q A -0.1041
507 D A 0.0000
508 A A 0.0000
509 N A -0.7461
510 D A 0.0000
511 F A 0.0000
512 S A -0.2617
513 G A 0.0000
514 S A 0.0000
515 S A -1.1135
516 N A -1.6616
517 L A -0.7610
518 F A 0.0000
519 Q A -1.7036
520 S A -1.1841
521 S A -1.2058
522 G A -1.2612
523 R A 0.0000
524 S A -0.6348
525 P A 0.0000
526 W A -0.1013
527 N A 0.0000
528 S A 0.0000
529 I A 0.0000
530 N A 0.0000
531 F A 0.0000
532 I A 0.0000
533 D A 0.0000
534 V A 0.0000
535 H A 0.0000
536 D A -1.2708
537 G A 0.0000
538 M A 0.0000
539 T A 0.0000
540 L A 0.0000
541 K A -0.6141
542 D A 0.0000
543 V A 0.0000
544 Y A 0.0000
545 S A -0.4872
546 C A 0.0000
547 N A -1.2461
548 G A -0.9926
549 A A -1.2891
550 N A -1.8146
551 N A -1.6210
552 S A -1.0419
553 Q A -0.6589
554 A A -0.0186
555 W A -0.1596
556 P A -0.2595
557 Y A -0.2343
558 G A 0.0000
559 P A -0.9383
560 S A 0.0000
561 D A -2.1731
562 G A -1.5439
563 G A -1.4426
564 T A -0.6155
565 S A -0.4089
566 T A -0.2248
567 N A 0.0000
568 Y A -0.1946
569 S A -0.2817
570 W A -0.0633
571 D A 0.0000
572 Q A 0.0000
573 G A 0.0000
574 M A 0.0278
575 S A -0.2671
576 A A -0.1582
577 G A -0.4038
578 T A -0.2209
579 G A -0.0890
580 A A 0.0168
581 A A 0.0647
582 V A -0.0209
583 D A -0.3492
584 Q A -0.2941
585 R A -0.6814
586 R A 0.0000
587 A A 0.0000
588 A A 0.0000
589 R A 0.0000
590 T A 0.0000
591 G A 0.0000
592 M A 0.0000
593 A A 0.0000
594 F A 0.0000
595 E A 0.0000
596 M A 0.0000
597 L A 0.0000
598 S A 0.0000
599 A A 0.0000
600 G A 0.0000
601 T A 0.0000
602 P A 0.0000
603 L A 0.0000
604 M A 0.0000
605 Q A 0.0000
606 G A 0.0000
607 G A 0.0000
608 D A 0.0000
609 E A 0.0000
610 Y A 0.0000
611 L A 0.0000
612 R A 0.0000
613 T A -0.3820
614 L A 0.0000
615 Q A -1.1524
616 C A -1.0824
617 N A 0.0000
618 N A 0.0000
619 N A -1.1835
620 A A 0.0000
621 Y A -0.2533
622 N A 0.0000
623 L A 0.0000
624 D A 0.0000
625 S A 0.0000
626 S A -0.3549
627 A A -0.1139
628 N A 0.0000
629 W A -0.1129
630 L A 0.0000
631 T A -0.0523
632 Y A 0.1246
633 S A -0.0499
634 W A -0.0406
635 T A -0.3848
636 T A -0.6280
637 D A -1.1516
638 Q A -0.6987
639 S A -0.4833
640 N A -0.8041
641 F A 0.0000
642 Y A -0.2747
643 T A -0.4335
644 F A 0.0000
645 A A 0.0000
646 Q A -0.6691
647 R A -0.7334
648 L A 0.0000
649 I A 0.0000
650 A A -0.5952
651 F A 0.0000
652 R A 0.0000
653 K A -1.0074
654 A A -0.4441
655 H A 0.0000
656 P A -0.5249
657 A A 0.0000
658 L A 0.0000
659 R A -0.4988
660 P A 0.0000
661 S A -0.2805
662 S A -0.2720
663 W A -0.1299
664 Y A -0.1114
665 S A -0.3691
666 G A -0.6900
667 S A -0.7361
668 Q A -0.7428
669 L A 0.0000
670 T A 0.1415
671 W A 0.5031
672 Y A 0.6724
673 Q A 0.1771
674 P A -0.0480
675 S A -0.1076
676 G A 0.1268
677 A A 0.6124
678 V A 1.4996
679 A A 0.1839
680 D A -1.1782
681 S A -1.5179
682 N A -2.2228
683 Y A -1.3165
684 W A -1.2180
685 N A -2.0110
686 N A -1.5746
687 T A -0.6014
688 S A -0.3908
689 N A -0.2291
690 Y A 0.4717
691 A A 0.0000
692 I A 0.0000
693 A A 0.0000
694 Y A 0.0000
695 A A -0.1717
696 I A 0.0000
697 N A -1.1754
698 G A 0.0000
699 P A -0.8143
700 S A -0.6916
701 L A -0.4160
702 G A -0.6542
703 D A 0.0000
704 S A -0.7513
705 N A -0.8931
706 S A 0.0000
707 I A 0.0000
708 Y A 0.0000
709 V A 0.0000
710 A A 0.0000
711 Y A 0.0000
712 N A 0.0000
713 G A 0.0000
714 W A 0.4678
715 S A -0.0028
716 S A -0.1416
717 S A -0.2079
718 V A 0.0203
719 T A -0.2633
720 F A 0.0000
721 T A -0.3743
722 L A 0.0000
723 P A 0.0606
724 A A -0.2334
725 P A -0.6635
726 P A -0.8027
727 S A -0.5744
728 G A -0.9414
729 T A -1.1339
730 Q A -0.8322
731 W A 0.0000
732 Y A 0.1728
733 R A 0.1846
734 V A 0.0000
735 T A 0.0000
736 D A 0.0000
737 T A 0.0000
738 C A 0.0000
739 D A -0.1940
740 W A 0.7425
741 N A -0.0973
742 D A -0.6946
743 G A -0.6468
744 A A -0.4350
745 S A -0.3607
746 T A 0.0000
747 F A 0.0000
748 V A -0.1292
749 A A -0.2993
750 P A -0.5505
751 G A -0.8131
752 S A -0.3745
753 E A -0.2259
754 T A 0.5409
755 L A 1.2009
756 I A 0.8259
757 G A 0.2005
758 G A -0.2416
759 A A -0.3371
760 G A -0.5391
761 T A -0.2445
762 T A -0.3410
763 Y A 0.0000
764 G A -0.4777
765 Q A 0.0000
766 C A 0.0062
767 G A -0.0983
768 Q A 0.0000
769 S A 0.0000
770 L A 0.0000
771 L A 0.0000
772 L A 0.0000
773 L A 0.0000
774 I A 0.0000
775 S A 0.0000
776 K A -1.5326
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Laboratory of Theory of Biopolymers 2018