Project name: af2fl

Status: done

Started: 2024-04-24 11:35:21
Settings
Chain sequence(s) A: MGQTVNEDSMDVKKENQEKTPQSSTSSVQRDDFHWEEYLKETGSISAPSECFRQSQIPPVNDFKVGMKLEARDPRNATSVCIATVIGITGARLRLRLDGSDNRNDFWRLVDSPDIQPVGTCEKEGDLLQPPLGYQMNTSSWPMFLLKTLNGSEMASATLFKKEPPKPPLNNFKVGMKLEAIDKKNPYLICPATIGDVKGDEVHITFDGWSGAFDYWCKYDSRDIFPAGWCRLTGDVLQPPGTSVPIVKNIAKTESSPSEASQHSMQSPQKTTLILPTQQVRRSSRIKPPGPTAVPKRSSSVKNITPRKKGPNSGKKEKPLPVICSTSAASLKSLTRDRGMLYKDVASGPCKIVMSTVCVYVNKHGNFGPHLDPKRIQQLPDHFGPGPVNVVLRRIVQACVDCALETKTVFGYLKPDNRGGEVITASFDGETHSIQLPPVNSASFALRFLENFCHSLQCDNLLSSQPFSSSRGHTHSSAEHDKNQSAKEDVTERQSTKRSPQQTVPYVVPLSPKLPKTKEYASEGEPLFAGGSAIPKEENLSEDSKSSSLNSGNYLNPACRNPMYIHTSVSQDFSRSVPGTTSSPLVGDISPKSSPHEVKFQMQRKSEAPSYIAVPDPSVLKQGFSKDPSTWSVDEVIQFMKHTDPQISGPLADLFRQHEIDGKALFLLKSDVMMKYMGLKLGPALKLCYYIEKLKEGKYS
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]                                                (00:00:00)
[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]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:35)
Show buried residues

Minimal score value
-4.0392
Maximal score value
3.4274
Average score
-0.8298
Total score value
-580.8399

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 0.5832
2 G A -0.6416
3 Q A -0.8772
4 T A -0.2074
5 V A 0.5103
6 N A -1.7788
7 E A -3.1996
8 D A -3.0164
9 S A -1.3408
10 M A 0.0487
11 D A -0.8022
12 V A -0.0629
13 K A -2.4952
14 K A -3.2685
15 E A -3.9003
16 N A -3.7057
17 Q A -3.6571
18 E A -3.6667
19 K A -3.2508
20 T A -1.9552
21 P A -1.5840
22 Q A -1.7147
23 S A -1.0242
24 S A -0.8060
25 T A -0.3143
26 S A -0.1060
27 S A -0.0758
28 V A -0.0639
29 Q A -2.3841
30 R A -3.6348
31 D A -4.0290
32 D A -3.2607
33 F A -2.2543
34 H A -2.1594
35 W A 0.0000
36 E A -2.3232
37 E A -3.3909
38 Y A -1.9062
39 L A -1.5985
40 K A -2.8823
41 E A -2.7689
42 T A -0.7434
43 G A -0.8906
44 S A 0.0829
45 I A 1.5572
46 S A 0.6136
47 A A 0.0000
48 P A -0.6115
49 S A -1.5147
50 E A -2.3996
51 C A 0.0000
52 F A 0.0000
53 R A -1.7605
54 Q A 0.0000
55 S A -0.7640
56 Q A -0.6187
57 I A 1.8358
58 P A 1.2199
59 P A 0.5871
60 V A 1.6170
61 N A -0.0188
62 D A -0.8709
63 F A 0.0000
64 K A -1.0793
65 V A 0.9269
66 G A 0.0732
67 M A -0.3483
68 K A -0.3040
69 L A 0.0000
70 E A 0.0000
71 A A 0.0000
72 R A -1.5222
73 D A 0.0000
74 P A -1.4464
75 R A -2.1300
76 N A -1.3027
77 A A -1.0246
78 T A -0.6679
79 S A 0.0000
80 V A 0.0000
81 C A 0.0000
82 I A 0.0000
83 A A 0.0000
84 T A -0.1437
85 V A 0.0000
86 I A 0.6195
87 G A 0.5137
88 I A 0.6086
89 T A 0.0000
90 G A 0.2891
91 A A 0.0000
92 R A 0.0000
93 L A 0.0000
94 R A 0.1112
95 L A 0.0000
96 R A -1.2039
97 L A 0.0000
98 D A -0.6545
99 G A -0.6243
100 S A -1.2830
101 D A -2.1840
102 N A -2.7124
103 R A -2.9895
104 N A -2.3908
105 D A -1.5864
106 F A 0.0000
107 W A 0.0000
108 R A -0.6330
109 L A 0.0000
110 V A 0.0000
111 D A 0.0000
112 S A 0.0000
113 P A -1.0349
114 D A -1.0023
115 I A 0.0000
116 Q A -0.4592
117 P A 0.0751
118 V A -0.1906
119 G A -1.2222
120 T A -1.8948
121 C A 0.0000
122 E A -3.6027
123 K A -3.8014
124 E A -3.8154
125 G A -3.0733
126 D A -2.8306
127 L A -0.5809
128 L A 0.0000
129 Q A -0.2891
130 P A -0.1728
131 P A 0.0000
132 L A -0.0436
133 G A -0.5894
134 Y A -0.6748
135 Q A -1.3362
136 M A -0.7886
137 N A -1.3865
138 T A -0.8496
139 S A -0.7210
140 S A -0.4568
141 W A 0.0000
142 P A -0.5575
143 M A -0.3456
144 F A -0.3607
145 L A 0.0000
146 L A 0.0000
147 K A -1.9766
148 T A -1.1627
149 L A -1.2205
150 N A -2.0721
151 G A -1.6413
152 S A -1.5677
153 E A -1.8346
154 M A -0.5786
155 A A 0.0000
156 S A -0.1833
157 A A 0.0995
158 T A -0.3182
159 L A -0.3318
160 F A -0.3683
161 K A -1.0614
162 K A -2.1042
163 E A -1.7279
164 P A 0.0000
165 P A -1.7159
166 K A -2.1093
167 P A 0.0000
168 P A -0.3373
169 L A 0.3667
170 N A -1.3193
171 N A -1.0674
172 F A 0.0000
173 K A -1.0404
174 V A 0.7030
175 G A 0.4311
176 M A 0.5906
177 K A 0.0000
178 L A 0.0000
179 E A 0.0000
180 A A 0.0000
181 I A 0.0000
182 D A 0.0000
183 K A -2.7338
184 K A -2.8114
185 N A -2.0472
186 P A -1.5044
187 Y A -0.3802
188 L A -0.2665
189 I A 0.0000
190 C A 0.0000
191 P A 0.0000
192 A A 0.0000
193 T A 0.0886
194 I A 0.0000
195 G A -0.1529
196 D A -0.6784
197 V A -1.5503
198 K A -2.7860
199 G A -2.3798
200 D A -3.1161
201 E A -2.9518
202 V A 0.0000
203 H A -0.4693
204 I A 0.0000
205 T A -0.2274
206 F A 0.0000
207 D A 0.0000
208 G A -0.0361
209 W A 0.1540
210 S A -0.2426
211 G A -0.3904
212 A A -0.1873
213 F A -0.4981
214 D A -0.5187
215 Y A 0.0856
216 W A -0.0307
217 C A -0.8508
218 K A -2.5197
219 Y A 0.0000
220 D A -1.5960
221 S A -1.1678
222 R A -0.8556
223 D A -1.0712
224 I A 0.0000
225 F A 0.0000
226 P A -0.5619
227 A A -0.0045
228 G A -0.4937
229 W A 0.0000
230 C A 0.0000
231 R A -1.1419
232 L A 0.7525
233 T A 0.4251
234 G A -0.0423
235 D A 0.3366
236 V A 0.6139
237 L A 0.0355
238 Q A -0.6728
239 P A -1.2754
240 P A -0.2751
241 G A -0.1118
242 T A -0.1101
243 S A 0.0781
244 V A 0.7714
245 P A 0.6484
246 I A 1.2892
247 V A 0.9283
248 K A -0.7073
249 N A -0.8708
250 I A 0.6513
251 A A -0.6284
252 K A -1.8642
253 T A -1.5855
254 E A -2.5315
255 S A -1.4762
256 S A -1.1130
257 P A -1.0602
258 S A -1.2489
259 E A -2.1281
260 A A -1.3709
261 S A -1.4605
262 Q A -2.0014
263 H A -1.4828
264 S A -0.7710
265 M A 0.0838
266 Q A -0.8708
267 S A -0.9219
268 P A -1.5080
269 Q A -2.2033
270 K A -2.3817
271 T A -0.8770
272 T A 0.6911
273 L A 2.8054
274 I A 3.4274
275 L A 2.5920
276 P A 0.6005
277 T A -0.6566
278 Q A -1.3546
279 Q A -1.3104
280 V A -0.4247
281 R A -2.0963
282 R A -2.4665
283 S A -2.0104
284 S A -1.1933
285 R A -1.3948
286 I A 0.2162
287 K A -1.3390
288 P A -0.9004
289 P A -1.0557
290 G A -0.8033
291 P A -0.5489
292 T A 0.1097
293 A A 0.7499
294 V A 1.2561
295 P A -0.6019
296 K A -2.3562
297 R A -2.8837
298 S A -1.6474
299 S A -0.4410
300 S A 0.0760
301 V A 0.4510
302 K A -1.0316
303 N A -0.7182
304 I A 0.9287
305 T A 0.0660
306 P A -1.0738
307 R A -3.2530
308 K A -3.6687
309 K A -3.3085
310 G A -2.3872
311 P A -1.7510
312 N A -1.7202
313 S A -1.5509
314 G A -2.0662
315 K A -3.1791
316 K A -3.8735
317 E A -3.7130
318 K A -2.7145
319 P A -0.5355
320 L A 1.3412
321 P A 1.7127
322 V A 3.1360
323 I A 3.2633
324 C A 1.9592
325 S A 0.8459
326 T A 0.1903
327 S A -0.2019
328 A A 0.0665
329 A A 0.1039
330 S A 0.0412
331 L A 0.7637
332 K A -0.7987
333 S A -0.1759
334 L A 0.5739
335 T A -1.1629
336 R A -2.8413
337 D A -3.6234
338 R A -3.1777
339 G A -1.1202
340 M A 1.4655
341 L A 2.2210
342 Y A 1.2997
343 K A -1.2183
344 D A -1.4998
345 V A 0.5531
346 A A 0.0040
347 S A -0.0863
348 G A -0.5057
349 P A -0.3724
350 C A 0.1927
351 K A -0.0188
352 I A 2.1712
353 V A 2.3651
354 M A 1.1303
355 S A 0.4010
356 T A 0.0595
357 V A 0.0000
358 C A -0.4050
359 V A 0.0000
360 Y A -0.7320
361 V A 0.0000
362 N A -1.3453
363 K A -1.9516
364 H A -1.7162
365 G A -1.7546
366 N A -2.3671
367 F A -1.4862
368 G A -1.5833
369 P A -0.6557
370 H A -0.3367
371 L A 0.0000
372 D A 0.0000
373 P A -1.6834
374 K A -2.6109
375 R A -2.2713
376 I A 0.0000
377 Q A -2.5598
378 Q A -2.3638
379 L A -1.5275
380 P A -1.3982
381 D A -2.1783
382 H A -1.3060
383 F A 0.0000
384 G A -0.5973
385 P A -0.4422
386 G A 0.0056
387 P A 0.2715
388 V A 0.0000
389 N A -0.5168
390 V A 0.3363
391 V A 0.0000
392 L A 0.0000
393 R A -1.6335
394 R A -2.1373
395 I A 0.0000
396 V A 0.0000
397 Q A -1.5528
398 A A -1.4560
399 C A 0.0000
400 V A 0.0000
401 D A -1.9106
402 C A 0.0000
403 A A 0.0000
404 L A 0.3241
405 E A -1.1900
406 T A -1.4690
407 K A -1.7939
408 T A -0.8577
409 V A 0.0000
410 F A 0.0000
411 G A -0.9114
412 Y A -0.4305
413 L A 0.0000
414 K A -2.0352
415 P A -1.8259
416 D A -2.2366
417 N A -2.8006
418 R A -3.4826
419 G A -2.5143
420 G A -1.7533
421 E A -1.0123
422 V A -0.2794
423 I A 0.0000
424 T A -0.4741
425 A A 0.0000
426 S A -1.6366
427 F A -1.9167
428 D A -2.6853
429 G A -2.1795
430 E A -2.6617
431 T A -1.5335
432 H A -1.2888
433 S A -0.4257
434 I A 0.0000
435 Q A -1.8276
436 L A 0.0000
437 P A -1.4573
438 P A -1.4035
439 V A 0.0000
440 N A -0.6620
441 S A -0.2648
442 A A -0.1581
443 S A -0.4501
444 F A 0.1625
445 A A 0.0000
446 L A -0.8032
447 R A -1.9329
448 F A -1.1809
449 L A 0.0000
450 E A -3.5681
451 N A -3.1453
452 F A 0.0000
453 C A 0.0000
454 H A -3.1889
455 S A -1.6757
456 L A 0.0000
457 Q A -2.6545
458 C A 0.0000
459 D A -3.8905
460 N A -3.0242
461 L A 0.0000
462 L A -1.2138
463 S A -1.0284
464 S A -0.8047
465 Q A -1.2113
466 P A -0.8069
467 F A -0.4211
468 S A -0.4936
469 S A -0.9179
470 S A -1.4170
471 R A -2.4689
472 G A -2.1889
473 H A -1.9341
474 T A -1.2322
475 H A -1.4571
476 S A -1.1038
477 S A -1.1119
478 A A -1.3505
479 E A -2.7686
480 H A -3.1486
481 D A -3.8178
482 K A -3.7024
483 N A -3.1475
484 Q A -2.3165
485 S A -1.4210
486 A A -1.4816
487 K A -2.8566
488 E A -3.2743
489 D A -2.3977
490 V A -0.4131
491 T A -0.9606
492 E A -2.5955
493 R A -3.2267
494 Q A -2.6610
495 S A -1.9332
496 T A -1.8138
497 K A -2.7083
498 R A -2.8402
499 S A -1.9383
500 P A -1.5662
501 Q A -1.9482
502 Q A -1.4796
503 T A -0.1884
504 V A 1.6056
505 P A 1.5979
506 Y A 2.7257
507 V A 3.1432
508 V A 3.1181
509 P A 1.8459
510 L A 1.4781
511 S A 0.1064
512 P A -0.5445
513 K A -1.0239
514 L A 0.1432
515 P A -0.9556
516 K A -1.8894
517 T A -2.1315
518 K A -2.7598
519 E A -1.9897
520 Y A 0.0352
521 A A -0.2546
522 S A -0.9164
523 E A -2.5830
524 G A -2.3039
525 E A -2.2815
526 P A -0.4656
527 L A 1.9924
528 F A 2.5750
529 A A 1.1658
530 G A -0.3555
531 G A -0.6090
532 S A 0.0082
533 A A 0.8250
534 I A 1.4688
535 P A -0.4821
536 K A -2.9200
537 E A -4.0392
538 E A -3.4828
539 N A -2.0092
540 L A -0.0510
541 S A -1.0918
542 E A -2.5948
543 D A -3.2636
544 S A -2.3050
545 K A -2.3312
546 S A -1.2471
547 S A -0.4846
548 S A 0.1291
549 L A 0.7421
550 N A -0.7563
551 S A -1.0438
552 G A -1.2097
553 N A -0.7417
554 Y A 1.1408
555 L A 1.3500
556 N A -0.3775
557 P A -0.3524
558 A A -0.4689
559 C A -0.8279
560 R A -1.9926
561 N A -1.6695
562 P A -0.1202
563 M A 1.4182
564 Y A 2.3380
565 I A 2.3646
566 H A 0.5230
567 T A 0.3800
568 S A 0.5204
569 V A 0.9941
570 S A -0.4277
571 Q A -1.4987
572 D A -1.4181
573 F A 0.3241
574 S A -0.6995
575 R A -1.2900
576 S A -0.3233
577 V A 1.0566
578 P A 0.4384
579 G A -0.2723
580 T A -0.4507
581 T A -0.3709
582 S A -0.4197
583 S A -0.1699
584 P A 0.7184
585 L A 2.2088
586 V A 1.9199
587 G A 0.2456
588 D A -0.7272
589 I A 0.9236
590 S A -0.0518
591 P A -0.8041
592 K A -2.0131
593 S A -1.2788
594 S A -1.2025
595 P A -1.3121
596 H A -1.9093
597 E A -1.7707
598 V A 0.1365
599 K A -0.6268
600 F A 0.7918
601 Q A -0.5703
602 M A -0.2909
603 Q A -2.0656
604 R A -3.5188
605 K A -3.5186
606 S A -2.3818
607 E A -2.6166
608 A A -0.9001
609 P A -0.0634
610 S A 0.5445
611 Y A 2.3592
612 I A 2.9523
613 A A 1.9085
614 V A 1.8133
615 P A 0.0976
616 D A -1.1804
617 P A -0.4445
618 S A -0.3752
619 V A 0.6810
620 L A -0.1705
621 K A -1.6155
622 Q A -1.7152
623 G A -1.4688
624 F A -1.1503
625 S A -1.3392
626 K A -2.1928
627 D A -1.7598
628 P A -1.5140
629 S A -1.3912
630 T A -1.0795
631 W A 0.0000
632 S A -1.3841
633 V A -2.2217
634 D A -2.6000
635 E A -1.6044
636 V A 0.0000
637 I A 0.0000
638 Q A -1.9026
639 F A 0.0000
640 M A 0.0000
641 K A -2.5961
642 H A -2.0027
643 T A -1.2419
644 D A 0.0000
645 P A -1.8195
646 Q A -1.8065
647 I A 0.0000
648 S A 0.0000
649 G A -1.4506
650 P A -1.0445
651 L A 0.0000
652 A A -2.1313
653 D A -2.9833
654 L A -2.1229
655 F A 0.0000
656 R A -4.0268
657 Q A -3.1719
658 H A -2.4699
659 E A -3.4851
660 I A 0.0000
661 D A -2.0502
662 G A 0.0000
663 K A -1.2637
664 A A -0.7872
665 L A 0.0000
666 F A -0.2571
667 L A 0.9449
668 L A 0.0000
669 K A -1.3564
670 S A 0.0000
671 D A -1.6373
672 V A -0.5972
673 M A 0.0000
674 M A -1.3172
675 K A -1.5270
676 Y A 0.3158
677 M A 0.0000
678 G A -0.7829
679 L A 0.0000
680 K A -1.8806
681 L A -0.7228
682 G A -0.9369
683 P A -0.7952
684 A A 0.0000
685 L A -0.2835
686 K A -0.5758
687 L A 0.0000
688 C A -0.3518
689 Y A 0.1760
690 Y A -0.6430
691 I A 0.0000
692 E A -2.9540
693 K A -2.6874
694 L A 0.0000
695 K A -3.6138
696 E A -3.9253
697 G A -3.0952
698 K A -2.7297
699 Y A -0.4345
700 S A -0.6235
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Laboratory of Theory of Biopolymers 2018