Project name: PA_sol

Status: done

Started: 2025-02-26 05:28:39
Settings
Chain sequence(s) A: SSSQGLLGYYFSDLNFQAPMVVTSSTTGDLSIPSSELENIPSENQYFQSAIWSGFIKVKKSDEYTFATSADNHVTMWVDDQEVINSNKIRLEKGRLYQIKIQYQRENPTEKGLDFKLYWTDSQNKKEVISSDNLQLPELKQKSSVPDRDNDGIPDSLEVEGYTVDVKNKRTFLSPWISNIHEKKGLTKYKSSPEKWSTASDPYSDFEKVTGRIDKNVSPEARHPLVAAYPIVHVDMENIILSKNETISKNTSTSRTHTSEVVSAGFSNSNSSTVAIDHSLSLAGGLNTADTARLNANIRYVNTGTAPIYNVLPTTSLVLGKNQTLATIKAKENQLSQILAPNNYYPSKNLAPIALNAQDDFSSTPITMNYNQFLELEKTKQLRLDTDQVYGNIATYNFENGRVRVDTGSNWSEVLPQIQETTARIIFNGKDLNLVERRIAAVNPSTTKPDMTLKEALKIAFGFNEPNGNLQYQGKDITEFDFNFDQQTSQNIKNQLAELNATNIYTVLDKIKLNAKMNILIRDKRFHYDRNNIAVGADESVVKEAHREVINSSTEGLLLNIDKDIRKILSGYIVEIEDTEGLKEVINDRYDMLNISSLRQDGKTFIDFKKYNDKLPLYISNPNYKVNVYAVTKENTIINPSENGDTSTNGIKKILIFSKKGYEIG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
Dynamic mode No
Automated mutations No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:07)
Show buried residues

Minimal score value
-4.2919
Maximal score value
1.5488
Average score
-0.899
Total score value
-597.8544

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
14 S A -1.3327
15 S A -1.1359
16 S A -1.1500
17 Q A -1.3549
18 G A 0.0000
19 L A 0.0000
20 L A 0.0000
21 G A 0.0000
22 Y A 0.0000
23 Y A 0.0000
24 F A 0.0000
25 S A 0.0000
26 D A -1.2563
27 L A -1.5849
28 N A -1.8417
29 F A -0.7300
30 Q A -1.2581
31 A A -0.8056
32 P A 0.0000
33 M A 0.0000
34 V A 0.0000
35 V A 0.0000
36 T A 0.0000
37 S A -0.1600
38 S A 0.0000
39 T A -0.8493
40 T A -0.6910
41 G A 0.0000
42 D A -1.1764
43 L A 0.0000
44 S A -1.1927
45 I A 0.0000
46 P A -0.8692
47 S A -1.3589
48 S A -0.9194
49 E A -1.0662
50 L A 0.0000
51 E A -2.0640
52 N A -1.2971
53 I A 0.0000
54 P A -1.2119
55 S A -1.5875
56 E A -2.0845
57 N A -1.3254
58 Q A -1.5123
59 Y A -1.5224
60 F A 0.0000
61 Q A -1.7439
62 S A 0.0000
63 A A 0.0000
64 I A 0.0000
65 W A 0.0000
66 S A -0.1788
67 G A 0.0000
68 F A -0.5105
69 I A 0.0000
70 K A -2.1651
71 V A 0.0000
72 K A -3.9677
73 K A -3.8969
74 S A -3.2897
75 D A -2.6489
76 E A -2.6949
77 Y A 0.0000
78 T A -1.5619
79 F A 0.0000
80 A A -0.6140
81 T A 0.0000
82 S A -1.0383
83 A A -1.2298
84 D A -1.7997
85 N A -2.2667
86 H A -2.0807
87 V A 0.0000
88 T A -1.5069
89 M A 0.0000
90 W A -2.3742
91 V A 0.0000
92 D A -2.6312
93 D A -3.4615
94 Q A -3.3086
95 E A -3.3850
96 V A 0.0000
97 I A 0.0000
98 N A -2.1806
103 S A -1.6377
104 N A -2.1025
105 K A -2.1820
106 I A 0.0000
107 R A -2.5405
108 L A 0.0000
109 E A -3.5026
110 K A -4.2919
111 G A -2.8558
112 R A -2.6093
113 L A -1.0088
114 Y A 0.0000
115 Q A -1.2235
116 I A 0.0000
117 K A -1.4255
118 I A 0.0000
119 Q A -0.6905
120 Y A 0.0000
121 Q A -2.0219
122 R A -2.8550
123 E A -3.2204
124 N A -2.7529
125 P A -2.0896
126 T A -1.5720
127 E A -2.4479
128 K A -1.9996
129 G A 0.0000
130 L A 0.0000
131 D A -2.4033
132 F A 0.0000
133 K A -1.2587
134 L A 0.0000
135 Y A -0.5318
136 W A 0.0000
137 T A -2.4225
138 D A -2.6412
139 S A -2.3362
140 Q A -2.8260
141 N A -3.2681
142 K A -3.6527
143 K A -3.3340
144 E A -2.1148
145 V A -0.6169
146 I A 0.0000
147 S A -0.9146
148 S A -1.1797
149 D A -2.2725
150 N A -1.4449
151 L A 0.0000
152 Q A 0.0000
153 L A 0.0000
154 P A -0.9113
155 E A -1.9740
156 L A 0.0000
157 K A -1.8348
158 Q A -2.5334
159 K A -2.8892
160 S A -1.4501
161 S A -0.8682
175 V A 1.1871
176 P A -0.2234
177 D A -1.1032
178 R A -2.4421
179 D A 0.0000
180 N A -1.8651
181 D A 0.0000
182 G A 0.0000
183 I A 0.0000
184 P A 0.0000
185 D A -0.6987
186 S A -0.5189
187 L A 0.0000
188 E A 0.0000
189 V A 0.1017
190 E A -1.3934
191 G A 0.0000
192 Y A 0.0000
193 T A 0.0000
194 V A 0.3610
195 D A 0.2944
196 V A 0.8039
197 K A -0.8631
198 N A -1.9111
199 K A -2.1752
200 R A -1.0446
201 T A -0.0344
202 F A 0.0000
203 L A 0.0000
204 S A 0.0000
205 P A -0.3141
206 W A -0.6888
207 I A -0.4631
208 S A -1.6446
209 N A -2.1378
210 I A -1.7729
211 H A 0.0000
212 E A -3.5053
213 K A -3.4756
214 K A -2.8780
215 G A -2.1685
216 L A -1.3656
217 T A -0.9989
218 K A -1.4283
219 Y A -0.6124
220 K A -0.9600
221 S A 0.0000
222 S A 0.0000
223 P A 0.0000
224 E A -1.8125
225 K A -1.4058
226 W A 0.0000
227 S A 0.0000
228 T A 0.0000
229 A A 0.0000
230 S A -0.6946
231 D A 0.0000
232 P A -0.4170
233 Y A 0.0000
234 S A 0.0000
235 D A 0.0000
236 F A 0.0000
237 E A 0.0000
238 K A 0.0000
239 V A 0.0000
240 T A -0.1203
241 G A -0.6925
242 R A -0.9433
243 I A 0.0000
244 D A 0.0000
245 K A -1.9605
246 N A -1.4113
247 V A 0.0000
248 S A 0.0000
249 P A -0.8747
250 E A -0.7282
251 A A 0.0000
252 R A -0.7707
253 H A -0.5800
254 P A 0.0000
255 L A 0.0000
256 V A 0.0000
257 A A 0.0000
258 A A 0.0000
259 Y A 0.0000
260 P A 0.0000
261 I A 0.0000
262 V A 0.0000
263 H A 0.0000
264 V A 0.0000
265 D A -0.5475
266 M A 0.0000
267 E A -1.1661
268 N A -1.4568
269 I A 0.0000
270 I A 0.6512
271 L A 0.0000
272 S A -1.0323
273 K A -2.5222
274 N A -2.6578
275 E A -2.5942
288 T A 0.1612
289 I A 1.3081
290 S A 0.3599
291 K A -0.8546
292 N A -1.9569
293 T A 0.0000
294 S A -0.9145
295 T A -0.5385
296 S A -0.4411
297 R A -0.4809
298 T A -0.5546
299 H A 0.0000
300 T A -0.4615
301 S A -0.2328
302 E A -0.1151
303 V A 1.4193
320 V A 1.4541
321 S A 0.0000
322 A A 0.0000
323 G A 0.0000
324 F A 1.2984
325 S A 0.4911
326 N A -0.2737
327 S A -0.5576
328 N A 0.0000
329 S A -0.6618
330 S A 0.0000
331 T A -0.6016
332 V A 0.0000
333 A A -0.9225
334 I A -1.2526
335 D A -1.4968
336 H A -0.6502
337 S A 0.0000
338 L A 0.2611
339 S A 0.3742
340 L A 1.5488
341 A A 0.6020
342 G A -0.1115
351 G A -0.8737
352 L A -0.8224
353 N A -1.5104
354 T A -0.9993
355 A A -0.7232
356 D A -1.5917
357 T A -1.8287
358 A A 0.0000
359 R A -1.6822
360 L A 0.0000
361 N A -0.2287
362 A A 0.0000
363 N A -0.5090
364 I A 0.0000
365 R A 0.0000
366 Y A 0.0000
367 V A 0.0000
368 N A 0.0000
369 T A -0.6003
370 G A 0.0000
371 T A 0.0000
372 A A 0.0000
373 P A 0.0000
374 I A 0.0000
375 Y A -0.1585
376 N A -1.3848
377 V A -1.2060
378 L A 0.0000
379 P A 0.0000
380 T A -0.6829
381 T A 0.0000
382 S A -0.7716
383 L A 0.0000
384 V A 0.0000
385 L A 0.0000
386 G A -1.9304
387 K A -2.5874
388 N A -2.4079
389 Q A -1.5285
390 T A -0.8967
391 L A -0.1765
392 A A -0.1967
393 T A -0.4439
394 I A -0.6796
395 K A -2.2151
396 A A -2.3670
397 K A -3.6299
398 E A -3.7766
399 N A -3.1093
400 Q A -2.9184
401 L A -1.5007
402 S A -0.5665
403 Q A -0.1187
404 I A 0.4235
405 L A 0.0000
406 A A -0.5801
407 P A -0.8112
408 N A -1.4964
409 N A -1.2091
410 Y A -0.6315
411 Y A 0.0000
412 P A -0.2113
413 S A -0.8787
414 K A -1.9597
415 N A -1.4975
416 L A 0.1104
417 A A 0.0676
418 P A -0.0910
419 I A 0.5712
420 A A -0.2575
421 L A -0.3050
422 N A 0.0000
423 A A -1.2458
424 Q A -2.0504
425 D A -2.5463
426 D A -1.6416
427 F A 0.5075
428 S A -0.0045
429 S A -0.3793
430 T A -0.1100
431 P A -0.3077
432 I A 0.0000
433 T A -0.8486
434 M A 0.0000
435 N A -1.4182
436 Y A -0.9901
437 N A -1.6111
438 Q A -1.2467
439 F A -0.8183
440 L A -0.8186
441 E A -1.5974
442 L A 0.0000
443 E A -2.1358
444 K A -2.4160
445 T A -1.6440
446 K A -1.6398
447 Q A -1.7780
448 L A 0.0000
449 R A -1.3215
450 L A 0.0000
451 D A -0.8617
452 T A 0.0000
453 D A -0.8354
454 Q A -0.3181
455 V A 0.6669
456 Y A 0.0000
457 G A 0.0000
458 N A -0.7490
459 I A 0.0000
460 A A 0.0000
461 T A -0.9490
462 Y A 0.0000
463 N A -2.3966
464 F A 0.0000
465 E A -3.0474
466 N A -2.9281
467 G A -2.5453
468 R A -2.9320
469 V A -1.7228
470 R A -2.1035
471 V A -0.9188
472 D A -1.2825
473 T A -0.8844
474 G A -0.8137
475 S A -0.9864
476 N A -1.0539
477 W A 0.0000
478 S A -1.0838
479 E A -2.2092
480 V A -1.3157
481 L A 0.0000
482 P A -1.7986
483 Q A -2.2876
484 I A 0.0000
485 Q A -1.6023
486 E A -2.7521
487 T A -1.7182
488 T A 0.0000
489 A A 0.0000
490 R A 0.0000
491 I A 0.0000
492 I A 0.0000
493 F A 0.0000
494 N A 0.0000
495 G A -1.5367
496 K A -2.0614
497 D A -1.9400
498 L A 0.0000
499 N A -1.2227
500 L A 0.0000
501 V A -0.3344
502 E A 0.0000
503 R A 0.0000
504 R A 0.0000
505 I A 0.0000
506 A A 0.0000
507 A A 0.0000
508 V A -1.1560
509 N A -1.7362
510 P A -0.9080
511 S A -0.7350
516 T A -0.5080
517 T A -0.4075
518 K A -0.8662
519 P A 0.0000
520 D A -2.1377
521 M A 0.0000
522 T A -2.0244
523 L A 0.0000
524 K A -1.6031
525 E A -1.8616
526 A A 0.0000
527 L A 0.0000
528 K A -1.1301
529 I A -0.5321
530 A A 0.0000
531 F A -0.4359
532 G A -0.9945
533 F A 0.0000
534 N A -2.3155
535 E A -2.5658
536 P A -1.8880
537 N A -2.3535
538 G A -2.1638
539 N A -2.5080
540 L A 0.0000
541 Q A -2.2685
542 Y A 0.0000
543 Q A -2.1613
544 G A -1.6257
545 K A -1.5569
546 D A -1.9382
547 I A 0.0000
548 T A -1.0416
549 E A -1.9314
550 F A 0.0000
551 D A -1.3137
552 F A 0.0000
553 N A -0.1517
554 F A -0.2051
555 D A 0.0000
556 Q A -1.8703
557 Q A -2.5614
558 T A 0.0000
559 S A -2.2196
560 Q A -3.0171
561 N A -2.5016
562 I A 0.0000
563 K A -3.2257
564 N A -2.8628
565 Q A -2.3642
566 L A -1.9900
567 A A -1.8560
568 E A -2.3309
569 L A -1.1563
570 N A -1.7172
571 A A -1.0579
572 T A -0.8219
573 N A -1.0895
574 I A -0.6337
575 Y A -0.2799
576 T A -0.4835
577 V A -0.7616
578 L A 0.0000
579 D A -2.3601
580 K A -2.4942
581 I A 0.0000
582 K A -2.1257
583 L A 0.0000
584 N A -1.2678
585 A A -1.3879
586 K A -1.6020
587 M A 0.0000
588 N A 0.0000
589 I A 0.0000
590 L A 0.0000
591 I A 0.0000
592 R A -1.0930
593 D A 0.0000
594 K A -2.2491
595 R A -1.7465
596 F A 0.0000
597 H A -1.2581
598 Y A -1.0995
599 D A -1.8912
600 R A -2.0044
601 N A -1.5376
602 N A 0.0000
603 I A -0.5893
604 A A 0.0000
605 V A -0.8407
606 G A 0.0000
607 A A 0.0000
608 D A -3.0203
609 E A -3.0253
610 S A -2.1708
611 V A -1.7815
612 V A 0.0000
613 K A -2.5278
614 E A -3.3587
615 A A -2.4821
616 H A 0.0000
617 R A -3.1656
618 E A -2.5895
619 V A -0.5878
620 I A 0.2467
621 N A -0.6018
622 S A -0.7719
623 S A -1.0615
624 T A -0.2465
625 E A -1.0645
626 G A 0.0000
627 L A 0.0000
628 L A -0.0380
629 L A 0.0000
630 N A -1.6857
631 I A 0.0000
632 D A -2.3168
633 K A -2.6483
634 D A 0.0000
635 I A 0.0000
636 R A -1.4316
637 K A -1.7409
638 I A 0.0000
639 L A -0.6688
640 S A -0.7095
641 G A 0.0000
642 Y A 0.0000
643 I A 0.0000
644 V A 0.0000
645 E A 0.0000
646 I A 0.0000
647 E A -1.8339
648 D A -1.7287
649 T A -1.5045
650 E A -1.8238
651 G A -0.9694
652 L A -0.5069
653 K A -2.2569
654 E A -2.3402
655 V A -1.3441
656 I A -0.8315
657 N A 0.0000
658 D A -1.2900
659 R A -0.9934
660 Y A -0.4287
661 D A 0.0000
662 M A -0.2100
663 L A 0.0000
664 N A -0.4798
665 I A 0.0000
666 S A 0.0122
667 S A 0.1855
668 L A 0.1348
669 R A -1.4461
670 Q A -2.3438
671 D A -2.7350
672 G A -2.0310
673 K A -1.2434
674 T A 0.0000
675 F A 0.3507
676 I A 0.0000
677 D A -1.0235
678 F A 0.0000
679 K A -1.7290
680 K A -1.7050
681 Y A -1.2308
682 N A -1.3788
683 D A -2.3863
684 K A -2.3949
685 L A -0.1936
686 P A -0.3349
687 L A 0.0000
688 Y A 1.4130
689 I A 0.5004
690 S A -0.1084
691 N A -0.6570
692 P A -0.9979
693 N A -1.4696
694 Y A -1.2180
695 K A -1.5345
696 V A 0.0000
697 N A 0.0000
698 V A 0.0000
699 Y A 0.0708
700 A A 0.0000
701 V A 0.0000
702 T A 0.0000
703 K A -1.3405
704 E A -1.9220
705 N A -1.4282
706 T A -0.6426
707 I A 0.1746
708 I A -0.0683
709 N A -1.0532
710 P A -1.5370
711 S A -1.9686
712 E A -2.9785
713 N A -2.7658
714 G A -2.2828
715 D A -2.3570
716 T A -1.4323
717 S A -1.3168
718 T A 0.0000
719 N A -2.0869
720 G A -1.6273
721 I A 0.0000
722 K A -2.3543
723 K A -1.5530
724 I A 0.0000
725 L A 0.2880
726 I A -0.6250
727 F A 0.0000
728 S A -0.7632
729 K A -1.8248
730 K A -1.7203
731 G A -0.8385
732 Y A -0.3296
733 E A -1.8762
734 I A 0.0000
735 G A -0.7413
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Laboratory of Theory of Biopolymers 2018