Project name: cas12

Status: done

Started: 2026-02-28 08:32:24
Settings
Chain sequence(s) A: MAHHHHHHHHSGSGKRTADGSEFESPKKKRKVGIHGVPAAMSSAIKSYKSVLRPNERKNQLLKSTIQCLEDGSAFFFKMLQGLFGGITPEIVRFSTEQEKQQQDIALWCAVNWFRPVSQDSLTHTIASDNLVEKFEEYYGGTASDAIKQYFSASIGESYYWNDCRQQYYDLCRELGVEVSDLTHDLEILCREKCLAVATESNQYNSIISVLFGTGRKEDRSVKLRITKKILEAISNLKEIPKNVAPIQEIILNVAKATKETFRQVYAGRLGAPSTLERFIAKDGQKEFDLKKLQTDLKKVIRGKSKERDWCCQEELRSYVEQNTIQYDLWAWGEMFNKAHTALKIKSTRNYNFAKQRLEQFKRIQSLNNLLVVKKLNDFFDSEFFSGEETYTICVHHLGGKRLSKLYKAWEDDPADPENAIVVLCDDLKNNFKKEPIRNILRYIFTIRQECSAQDILAAAKYNQQLDRYKSQKANPSVLGNQGFTWRNAVILPEKAQRNDRPNSLDLRIWLYLKLRHPDGRWKKHHIPFYDTRFFQEIYAAGNSPVDTCQFRTPRFGYHLPKLTDQTAIRVNKKHVKAAKTEARIRLAIQQGTLPVSNLKITRISATINSKGQVRIPVKFDVGRQKGTLQIGDRFCGYDQNQTASHAYSLWEVVKEGQYHKELGCFVRFISSGDIVSITENRGNQFDQLSYEGLAYPQYADWRKKASKFVSLWQITKKNKKKEIVTVEAKEKFDAICKYQPRLYKFNKEYAYLLRDIVRGKSLVELQQIRQEIFRFIEQDCGVTRLGSLSLSTLETVKAVKGIIYSYFSTALNASKNNPISDEQRKEFDPELFALLEKLELIRTRKKKQKVERIANSLIQTCLENNIKFIRGEGDLSTTNNATKKKANSRSMDWLARGVFNKIRQLAPMHNITLFGCGSLYTSHQDPLVHRNPDKAMRARFEEVNVENIAEWHVRNFSNYLRADSGTGLYYKQATMDFLKHYGLEEHAEGLENKKIKFYDFRKILEDKNLTSVIIPKRGGRIYMATNPVTSDSTPITYAGKTYNRCNADHVAAANIALTVKGIGEQSSDEENPDGSRIKLQLTSSGGSGGGGSGGGGSMSKSWGKFIEEEEAEMASRRNLMIVDGTNLGFRFKHNNSKKPFASSYVSTIQSLAKSYSARTTIVLGDKGKSVFRLEHLPEYKGNRDEKYAQRTEEEKALDEQFFEYLKDAFELCKTTFPTFTIRGVEADDMAAYIVKLIGHLYDHVWLISTDGDWDTLLTDKVSRFSFTTRREYHLRDMYEHHNVDDVEQFISLKAIMGDLGDNIRGVEGIGAKRGYNIIREFGNVLDIIDQLPLPGKQKYIQNLNASEELLFRNLILVDLPTYCVDAIAAVGQDVLDKFTKDILEIAEQSGGSWSHPQFEKTGVSITSSGSWSHPQFEKSGKRTADGSEFEPKKKRKV
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                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:48:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:49:12)
Show buried residues

Minimal score value
-4.3627
Maximal score value
2.1773
Average score
-1.148
Total score value
-1650.8917

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 0.8667
2 A A -0.2842
3 H A -1.4523
4 H A -2.3009
5 H A -2.4964
6 H A -2.5556
7 H A -2.6080
8 H A -2.5671
9 H A -2.4176
10 H A -2.0599
11 S A -1.3360
12 G A -1.1304
13 S A -1.1792
14 G A -1.8925
15 K A -2.8822
16 R A -2.9889
17 T A -1.8841
18 A A -1.5849
19 D A -2.4482
20 G A -1.6766
21 S A -1.4665
22 E A -1.7992
23 F A 0.0177
24 E A -1.7881
25 S A -1.7932
26 P A -2.3214
27 K A -3.5490
28 K A -4.1641
29 K A -4.2201
30 R A -4.3627
31 K A -3.4691
32 V A -1.8256
33 G A -1.3065
34 I A -0.4265
35 H A -0.8784
36 G A -0.2785
37 V A 0.8604
38 P A -0.0870
39 A A -0.5426
40 A A -0.7080
41 M A -1.3087
42 S A -1.0707
43 S A -1.3614
44 A A 0.0000
45 I A 0.0315
46 K A -0.2000
47 S A -0.8170
48 Y A 0.0000
49 K A -2.1985
50 S A -0.9442
51 V A -0.3303
52 L A 0.0000
53 R A -2.1144
54 P A -2.6194
55 N A -3.3725
56 E A -4.0173
57 R A -3.7312
58 K A -3.2882
59 N A -3.4525
60 Q A -3.3356
61 L A 0.0000
62 L A 0.0000
63 K A -2.9462
64 S A -1.9664
65 T A 0.0000
66 I A 0.0000
67 Q A -2.3583
68 C A -1.5491
69 L A 0.0000
70 E A -2.0292
71 D A -2.3215
72 G A 0.0000
73 S A 0.0000
74 A A -0.9991
75 F A -0.7426
76 F A 0.0000
77 F A 0.0000
78 K A -0.9673
79 M A 0.0000
80 L A 0.0000
81 Q A 0.0000
82 G A 0.0000
83 L A 0.0000
84 F A 0.0000
85 G A 0.0000
86 G A 0.0000
87 I A 0.0000
88 T A -0.9264
89 P A -1.2560
90 E A -2.4687
91 I A 0.0000
92 V A 0.0000
93 R A -2.9284
94 F A -1.7742
95 S A -1.6801
96 T A 0.0000
97 E A -3.5647
98 Q A -3.4829
99 E A -3.3882
100 K A -3.4824
101 Q A -3.2818
102 Q A -2.8981
103 Q A -2.0145
104 D A -0.9950
105 I A -0.8762
106 A A -0.2369
107 L A 0.0000
108 W A 0.0000
109 C A 0.0000
110 A A 0.0000
111 V A 0.0000
112 N A 0.0000
113 W A 0.0000
114 F A 0.0000
115 R A 0.0000
116 P A 0.0000
117 V A 0.0000
118 S A -0.9523
119 Q A -1.7864
120 D A -2.2773
121 S A 0.0000
122 L A -0.7497
123 T A -0.7031
124 H A -0.2861
125 T A -0.1551
126 I A 0.0000
127 A A -0.8053
128 S A -1.2162
129 D A -2.6004
130 N A -2.4456
131 L A 0.0000
132 V A -2.0096
133 E A -3.1478
134 K A -2.7057
135 F A 0.0000
136 E A -2.1312
137 E A -2.6863
138 Y A -1.2603
139 Y A -0.7468
140 G A -1.0899
141 G A -0.9897
142 T A -0.9883
143 A A 0.0000
144 S A -1.2486
145 D A -2.1610
146 A A 0.0000
147 I A 0.0000
148 K A -1.4922
149 Q A 0.0000
150 Y A 0.0000
151 F A 0.0000
152 S A -1.0680
153 A A 0.0000
154 S A -1.2595
155 I A -0.6352
156 G A -1.0561
157 E A -1.6548
158 S A -0.9726
159 Y A -0.3235
160 Y A 0.2347
161 W A 0.0000
162 N A 0.0000
163 D A 0.0000
164 C A 0.0000
165 R A -0.4930
166 Q A -0.6669
167 Q A 0.0000
168 Y A 0.0000
169 Y A -1.0548
170 D A -1.8067
171 L A 0.0000
172 C A 0.0000
173 R A -3.2600
174 E A -3.0128
175 L A 0.0000
176 G A -2.1421
177 V A -1.8103
178 E A -2.1825
179 V A -1.1664
180 S A -0.9898
181 D A -1.3584
182 L A 0.0000
183 T A -0.8758
184 H A -1.1491
185 D A 0.0000
186 L A 0.0000
187 E A -1.5532
188 I A 0.0000
189 L A 0.0000
190 C A 0.0000
191 R A -1.2253
192 E A -1.1859
193 K A -1.2831
194 C A 0.0000
195 L A 0.0000
196 A A 0.0000
197 V A 0.0000
198 A A -0.4963
199 T A -0.6703
200 E A -1.1054
201 S A -0.7766
202 N A -0.8997
203 Q A -0.6979
204 Y A 0.5433
205 N A 0.1722
206 S A 0.0031
207 I A 0.0000
208 I A 0.0000
209 S A -0.0101
210 V A -0.0768
211 L A 0.0000
212 F A 0.0000
213 G A -0.4068
214 T A -0.8292
215 G A -1.5978
216 R A -2.6647
217 K A -2.3563
218 E A -2.1496
219 D A -1.9462
220 R A -1.9689
221 S A -1.5258
222 V A -0.6905
223 K A -1.0213
224 L A -1.7343
225 R A -2.4954
226 I A 0.0000
227 T A 0.0000
228 K A -3.1137
229 K A -2.9278
230 I A 0.0000
231 L A -2.1652
232 E A -2.9009
233 A A -1.5823
234 I A 0.0000
235 S A -1.6883
236 N A -2.1649
237 L A -1.7195
238 K A -2.5323
239 E A -2.3787
240 I A -0.9157
241 P A -1.6013
242 K A -3.1214
243 N A -3.3167
244 V A 0.0000
245 A A -1.9637
246 P A -0.9736
247 I A 0.0000
248 Q A 0.0000
249 E A -2.0855
250 I A -0.9237
251 I A 0.0000
252 L A -1.6119
253 N A -2.0111
254 V A -1.5237
255 A A 0.0000
256 K A -1.8808
257 A A -2.0053
258 T A -2.2294
259 K A -2.6800
260 E A -2.8026
261 T A -2.2210
262 F A 0.0000
263 R A -2.4920
264 Q A -2.1095
265 V A -1.0430
266 Y A 0.0000
267 A A 0.0000
268 G A -2.0673
269 R A -2.3535
270 L A -1.6418
271 G A -0.8922
272 A A -0.5700
273 P A -1.0271
274 S A -0.6791
275 T A -0.7195
276 L A 0.0000
277 E A 0.0000
278 R A -2.1075
279 F A 0.0000
280 I A 0.0000
281 A A -1.8027
282 K A -2.2708
283 D A -2.8972
284 G A -2.6051
285 Q A -3.3369
286 K A -4.0084
287 E A -4.0545
288 F A 0.0000
289 D A -3.4836
290 L A -2.2289
291 K A -3.0277
292 K A -3.2041
293 L A 0.0000
294 Q A -2.4716
295 T A -2.1808
296 D A -2.0639
297 L A 0.0000
298 K A -3.1025
299 K A -2.9178
300 V A -1.6160
301 I A -2.0647
302 R A -2.1044
303 G A -1.8910
304 K A -2.3102
305 S A -1.8676
306 K A -3.2465
307 E A -3.6006
308 R A -2.5335
309 D A -2.6508
310 W A -1.3896
311 C A -0.9919
312 C A 0.0000
313 Q A -1.7347
314 E A -2.5009
315 E A -2.1829
316 L A 0.0000
317 R A -1.8363
318 S A -1.8169
319 Y A -1.5684
320 V A 0.0000
321 E A -1.7956
322 Q A -2.0361
323 N A -1.8686
324 T A -1.3816
325 I A -1.2144
326 Q A -1.7305
327 Y A -0.4386
328 D A 0.1296
329 L A 0.7729
330 W A 0.2026
331 A A 0.0000
332 W A 0.0000
333 G A 0.0000
334 E A -0.1130
335 M A 0.0000
336 F A 0.0000
337 N A -0.2692
338 K A 0.0000
339 A A 0.0000
340 H A 0.0000
341 T A -0.0443
342 A A 0.0577
343 L A 0.0000
344 K A -0.2539
345 I A 0.2257
346 K A -0.6497
347 S A 0.0000
348 T A -1.0105
349 R A -2.0926
350 N A 0.0000
351 Y A -1.4331
352 N A -2.2630
353 F A -1.8319
354 A A 0.0000
355 K A -2.1252
356 Q A -1.9905
357 R A 0.0000
358 L A -2.0013
359 E A -2.7335
360 Q A -2.2550
361 F A -1.7982
362 K A -2.7999
363 R A -2.7784
364 I A 0.0000
365 Q A -2.4142
366 S A -1.8376
367 L A -1.4323
368 N A -1.3172
369 N A -0.4504
370 L A 1.0037
371 L A 1.1408
372 V A 0.0000
373 V A 0.0000
374 K A -1.7973
375 K A -1.7372
376 L A 0.0000
377 N A -2.2924
378 D A -3.1832
379 F A 0.0000
380 F A -1.9552
381 D A -2.6465
382 S A -1.9916
383 E A -1.9978
384 F A -1.0407
385 F A -1.3301
386 S A -1.3863
387 G A -1.7191
388 E A -2.8540
389 E A -2.6762
390 T A -1.3431
391 Y A 0.0291
392 T A -0.1282
393 I A 0.0000
394 C A 0.0000
395 V A -0.2406
396 H A -0.9046
397 H A -0.2766
398 L A 0.0000
399 G A -1.0290
400 G A -1.1499
401 K A -2.2422
402 R A -1.8608
403 L A 0.0000
404 S A -1.8549
405 K A -2.3361
406 L A 0.0000
407 Y A 0.0000
408 K A -3.5343
409 A A -3.0835
410 W A 0.0000
411 E A -4.1781
412 D A -4.0679
413 D A -3.8127
414 P A -2.4639
415 A A -1.6516
416 D A -2.1158
417 P A -1.8978
418 E A -1.3895
419 N A -1.4600
420 A A -1.0754
421 I A 0.0000
422 V A 0.0583
423 V A 0.4948
424 L A 0.0000
425 C A -0.7987
426 D A -1.5085
427 D A -1.5625
428 L A -1.6455
429 K A -2.8200
430 N A -2.3503
431 N A -2.1267
432 F A -0.9218
433 K A -2.3126
434 K A -2.3422
435 E A -1.9317
436 P A 0.0000
437 I A -0.3520
438 R A -1.0457
439 N A -1.0513
440 I A 0.0000
441 L A 0.0000
442 R A -0.8626
443 Y A 0.0000
444 I A 0.0000
445 F A -0.4876
446 T A -0.6656
447 I A 0.0000
448 R A -1.9035
449 Q A -2.5525
450 E A -2.7443
451 C A 0.0000
452 S A -1.5046
453 A A 0.0000
454 Q A -1.6955
455 D A -1.4521
456 I A 0.0000
457 L A -0.9085
458 A A -1.0260
459 A A 0.0000
460 A A 0.0000
461 K A -1.3695
462 Y A -1.3301
463 N A 0.0000
464 Q A -1.5592
465 Q A -1.9310
466 L A -1.9500
467 D A -2.9542
468 R A -3.1202
469 Y A -2.2593
470 K A -3.0130
471 S A -2.3028
472 Q A -2.1540
473 K A -2.0208
474 A A 0.0000
475 N A -0.8753
476 P A -0.2813
477 S A 0.0000
478 V A -0.0537
479 L A -0.5195
480 G A -1.1270
481 N A -2.0939
482 Q A -2.0644
483 G A -1.6753
484 F A 0.0000
485 T A -0.9714
486 W A 0.0000
487 R A -2.6545
488 N A -2.4046
489 A A 0.0000
490 V A 0.0000
491 I A -0.7727
492 L A -1.4077
493 P A -1.4422
494 E A -2.6900
495 K A -2.7779
496 A A -2.0780
497 Q A -2.3782
498 R A -2.2141
499 N A -2.5324
500 D A -2.7273
501 R A -3.0865
502 P A -2.1089
503 N A -2.1392
504 S A -1.8382
505 L A -1.4745
506 D A 0.0000
507 L A -0.0117
508 R A -0.4506
509 I A 0.0000
510 W A 0.0191
511 L A 0.0000
512 Y A -0.5216
513 L A 0.0000
514 K A -2.0770
515 L A 0.0000
516 R A -2.3073
517 H A -2.2393
518 P A -1.7278
519 D A -2.7063
520 G A -2.6058
521 R A -3.2721
522 W A -2.5780
523 K A -3.0448
524 K A -2.4751
525 H A -1.4238
526 H A -0.6267
527 I A 0.0000
528 P A -0.4247
529 F A 0.0000
530 Y A 0.6682
531 D A 0.0000
532 T A -0.8846
533 R A -1.9920
534 F A 0.0000
535 F A 0.0000
536 Q A -0.9626
537 E A -0.7124
538 I A 0.0000
539 Y A 0.0000
540 A A 0.0000
541 A A -0.3751
542 G A -0.4389
543 N A -0.8965
544 S A 0.0000
545 P A 0.1524
546 V A 1.0371
547 D A -0.5219
548 T A -0.3950
549 C A -0.5397
550 Q A -0.9520
551 F A 0.0000
552 R A 0.0000
553 T A -0.7964
554 P A -0.8202
555 R A -0.5926
556 F A -0.3597
557 G A -0.6231
558 Y A -0.8382
559 H A -1.3996
560 L A 0.0000
561 P A -1.2531
562 K A -2.0415
563 L A -1.3181
564 T A -1.5777
565 D A -2.4825
566 Q A -1.9817
567 T A -1.4611
568 A A -0.9431
569 I A -0.8482
570 R A -1.6980
571 V A -1.4390
572 N A -2.6406
573 K A -3.5147
574 K A -3.3970
575 H A -3.1005
576 V A -2.4219
577 K A -2.5854
578 A A -1.6596
579 A A -1.7062
580 K A -1.7341
581 T A -1.4838
582 E A -0.9566
583 A A 0.0000
584 R A -1.2353
585 I A 0.0000
586 R A -1.0995
587 L A -0.9641
588 A A 0.0000
589 I A -0.8469
590 Q A -1.7471
591 Q A -1.7713
592 G A -1.1940
593 T A -0.6698
594 L A 0.0000
595 P A 0.0000
596 V A 0.2554
597 S A -0.7183
598 N A -1.6781
599 L A -1.6800
600 K A -2.1420
601 I A -1.6236
602 T A -1.2995
603 R A -2.6129
604 I A 0.0000
605 S A -1.7283
606 A A 0.0000
607 T A -1.2146
608 I A 0.0000
609 N A -2.0034
610 S A -2.2504
611 K A -2.1620
612 G A -1.6439
613 Q A -1.6646
614 V A 0.0000
615 R A -1.9128
616 I A 0.0000
617 P A -0.7780
618 V A 0.0000
619 K A -1.5657
620 F A 0.0000
621 D A -2.2414
622 V A -1.3241
623 G A -1.5732
624 R A -2.3924
625 Q A -1.4770
626 K A -1.5989
627 G A -1.1275
628 T A -1.2595
629 L A 0.0000
630 Q A -1.6209
631 I A -0.3359
632 G A -0.2688
633 D A 0.0000
634 R A -1.0299
635 F A 0.0000
636 C A 0.0000
637 G A 0.0000
638 Y A 0.0000
639 D A 0.0000
640 Q A 0.0000
641 N A -0.4232
642 Q A -0.7459
643 T A -0.4696
644 A A -0.4869
645 S A -0.3546
646 H A 0.0000
647 A A 0.0000
648 Y A -0.1355
649 S A 0.0000
650 L A 0.0000
651 W A 0.0000
652 E A 0.0000
653 V A 0.0000
654 V A 0.0000
655 K A -2.7051
656 E A -2.9886
657 G A -2.1716
658 Q A -1.7001
659 Y A -1.0051
660 H A 0.0000
661 K A -2.2768
662 E A -1.3796
663 L A 0.0000
664 G A -1.3542
665 C A -1.5464
666 F A -1.3369
667 V A 0.0000
668 R A -1.8131
669 F A -0.3637
670 I A 0.0913
671 S A -0.2238
672 S A 0.0000
673 G A -0.7754
674 D A -0.8809
675 I A 0.0000
676 V A 0.6744
677 S A 0.5389
678 I A 0.6934
679 T A -0.7664
680 E A -3.0588
681 N A -3.3963
682 R A -3.3753
683 G A -3.2986
684 N A -2.8871
685 Q A -2.0725
686 F A -0.1456
687 D A 0.3611
688 Q A -0.0651
689 L A 0.0000
690 S A 0.1330
691 Y A 0.0590
692 E A -0.6468
693 G A 0.0000
694 L A -0.3055
695 A A -0.8460
696 Y A -0.8617
697 P A -1.2457
698 Q A -1.5735
699 Y A 0.0000
700 A A -1.8601
701 D A -3.0235
702 W A 0.0000
703 R A -2.2672
704 K A -3.3432
705 K A -2.7933
706 A A 0.0000
707 S A -2.0927
708 K A -2.3302
709 F A 0.0000
710 V A 0.0000
711 S A -0.7546
712 L A 0.7727
713 W A -0.0751
714 Q A -1.0744
715 I A 0.0000
716 T A -1.2668
717 K A -2.5167
718 K A -3.3758
719 N A -3.2105
720 K A -3.7760
721 K A -3.8886
722 K A -4.0009
723 E A -2.6915
724 I A -0.2820
725 V A 0.2103
726 T A -0.1084
727 V A -0.8065
728 E A -1.7773
729 A A 0.0000
730 K A -2.4369
731 E A -3.0630
732 K A -2.5252
733 F A 0.0000
734 D A -1.9357
735 A A -1.5637
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Laboratory of Theory of Biopolymers 2018