Project name: TSA-DUET

Status: done

Started: 2025-02-20 19:04:09
Settings
Chain sequence(s) A: MGSSHHHHHHSQDPMAIAMLVPNKTQVVPKSGGEGKVKDIFASPALVRAGGVMIAFVEGRTKNKLFPEVIDLSSSDIVAGYIKAPETWQSLVAEVTKEYWQAHTVLESANNSNHRVGVARLPTGITRGNKVFLLVGSYEERREIDDYIWKAEAWNIKVIEGEATQSTEVQPTQPINWSEPKPLFQTDSPNNKGDLKEFLGGGGSGIVMGNGTLVFPLTAKDESNKVFSLITYSTDDGQKWEIPGGVSSVACRSPRVTEWEEGTLLMVTYCEDGRKVFESRDMGKTWTEAFGTLPGVWLKSGPELPEKSLRVDALITATIEGRKVMLYTQKVRHFKEVDEPNALHLWVTDNNRTFHLGPFSVDSAENKTFANTLLYSDDALHLLQAKGDHESTAVSLARLTEELNTINSVLSTWVQLDASFSESSIPTAGLVGFLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGKLKGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNREFELGAPAGRQACGRIMLKSNRK
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                                          (00:10:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:59)
Show buried residues

Minimal score value
-3.6847
Maximal score value
1.4275
Average score
-0.8872
Total score value
-570.5

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 0.7413
2 G A -0.4557
3 S A -0.7639
4 S A -1.2863
5 H A -2.2222
6 H A -2.5789
7 H A -2.8379
8 H A -2.8628
9 H A -2.7512
10 H A -2.7301
11 S A -2.5743
12 Q A -2.5035
13 D A -2.3409
14 P A -1.2011
15 M A -0.1498
16 A A 0.0207
17 I A 0.4336
18 A A 0.2719
19 M A 0.0000
20 L A 0.0000
21 V A -0.3133
22 P A -1.2334
23 N A -2.1864
24 K A -2.4068
25 T A -1.3708
26 Q A -1.8142
27 V A 0.0000
28 V A -1.2692
29 P A -1.6116
30 K A -1.4474
31 S A -1.1195
32 G A -1.4381
33 G A -1.9393
34 E A -2.5623
35 G A -2.1276
36 K A -2.3071
37 V A -1.4174
38 K A 0.0000
39 D A -1.4745
40 I A 0.0000
41 F A 0.0000
42 A A -0.1176
43 S A -0.0177
44 P A 0.0000
45 A A 0.0000
46 L A 0.0000
47 V A 0.0000
48 R A -1.2019
49 A A 0.0000
50 G A -1.4431
51 G A -1.2251
52 V A 0.0000
53 M A 0.0000
54 I A 0.0000
55 A A 0.0000
56 F A 0.0000
57 V A 0.0000
58 E A 0.0000
59 G A 0.0000
60 R A -0.7483
61 T A -1.2222
62 K A -1.6306
63 N A -1.4518
64 K A -1.8706
65 L A -0.6013
66 F A -0.5551
67 P A -1.1132
68 E A -1.4115
69 V A 0.3609
70 I A 0.5005
71 D A -1.5764
72 L A 0.0000
73 S A 0.0000
74 S A -1.0549
75 S A 0.0000
76 D A 0.0000
77 I A 0.0000
78 V A 0.0000
79 A A 0.0000
80 G A 0.0000
81 Y A 0.0000
82 I A 0.0000
83 K A -1.2299
84 A A -1.0652
85 P A -1.4062
86 E A -2.3599
87 T A -1.3605
88 W A 0.0000
89 Q A -1.3974
90 S A -1.2480
91 L A 0.0000
92 V A -0.2365
93 A A -0.6644
94 E A -1.1004
95 V A 0.0000
96 T A -0.7679
97 K A -1.4044
98 E A -1.6473
99 Y A -0.0437
100 W A -0.4732
101 Q A -0.5105
102 A A 0.0000
103 H A 0.0000
104 T A 0.0000
105 V A 0.0000
106 L A 0.0000
107 E A -1.5132
108 S A -1.1777
109 A A -1.4178
110 N A -2.5604
111 N A -2.4639
112 S A -2.2012
113 N A -2.3064
114 H A -1.8313
115 R A -2.6494
116 V A 0.0000
117 G A 0.0000
118 V A 0.0000
119 A A 0.0000
120 R A -0.5912
121 L A -0.1029
122 P A 0.0000
123 T A 0.0000
124 G A 0.0000
125 I A 0.0000
126 T A -1.2077
127 R A -2.0480
128 G A -1.8211
129 N A -2.0907
130 K A -2.3511
131 V A 0.0000
132 F A 0.0000
133 L A 0.0000
134 L A 0.0000
135 V A 0.0000
136 G A 0.0000
137 S A -0.8113
138 Y A 0.0000
139 E A -2.1034
140 E A -2.0840
141 R A -2.2979
142 R A 0.0000
143 E A -0.8307
144 I A 0.6313
145 D A -1.3970
146 D A -1.2817
147 Y A 0.8657
148 I A 0.6639
149 W A -0.4038
150 K A -1.6293
151 A A -1.7399
152 E A -2.5285
153 A A -1.3837
154 W A -1.1587
155 N A -1.3787
156 I A 0.0000
157 K A -1.3658
158 V A 0.0000
159 I A 0.0000
160 E A -1.7443
161 G A 0.0000
162 E A -2.5824
163 A A 0.0000
164 T A -1.7049
165 Q A -1.7780
166 S A -1.2680
167 T A -0.9979
168 E A -1.6255
169 V A 0.2872
170 Q A -1.0910
171 P A -1.0741
172 T A -0.6705
173 Q A -0.9610
174 P A 0.0000
175 I A 0.0000
176 N A -1.8884
177 W A -1.6282
178 S A -1.8131
179 E A -2.4270
180 P A -1.9928
181 K A -2.7107
182 P A -1.7652
183 L A 0.0000
184 F A -1.7219
185 Q A -2.3392
186 T A -1.6375
187 D A -2.4686
188 S A -2.2686
189 P A -2.3742
190 N A -3.3325
191 N A -2.9757
192 K A -3.1880
193 G A -2.9770
194 D A -3.6113
195 L A -2.6695
196 K A -2.4802
197 E A -1.6550
198 F A 0.0000
199 L A -0.3366
200 G A 0.0000
201 G A 0.0000
202 G A 0.0000
203 G A 0.0000
204 S A 0.1735
205 G A 0.0000
206 I A 0.4107
207 V A 0.2865
208 M A 0.0000
209 G A -1.6115
210 N A -1.7686
211 G A -1.0861
212 T A 0.0000
213 L A 0.0000
214 V A 0.0000
215 F A 0.0000
216 P A 0.0000
217 L A 0.0000
218 T A -0.3999
219 A A 0.0000
220 K A -2.1626
221 D A -2.9060
222 E A -3.5365
223 S A -2.4025
224 N A -2.9733
225 K A -1.8632
226 V A -1.0709
227 F A -0.1039
228 S A 0.0000
229 L A 0.0000
230 I A 0.0000
231 T A 0.0000
232 Y A -0.5936
233 S A 0.0000
234 T A -1.4109
235 D A -1.5932
236 D A -2.0129
237 G A -1.9547
238 Q A -2.5958
239 K A -2.9980
240 W A -2.0350
241 E A -2.0462
242 I A -1.1391
243 P A 0.0000
244 G A -1.4960
245 G A -0.7217
246 V A 0.5404
247 S A 0.0000
248 S A 0.0226
249 V A 0.5260
250 A A -0.8579
251 C A 0.0000
252 R A -1.4844
253 S A -0.7292
254 P A 0.0000
255 R A 0.0000
256 V A 0.0000
257 T A 0.0000
258 E A -0.9579
259 W A -1.5136
260 E A -3.1366
261 E A -3.3641
262 G A -2.4793
263 T A 0.0000
264 L A 0.0000
265 L A 0.0000
266 M A 0.0000
267 V A 0.0000
268 T A 0.0000
269 Y A 0.0000
270 C A 0.0000
271 E A -3.2555
272 D A -3.2354
273 G A 0.0000
274 R A 0.0000
275 K A -0.8968
276 V A 0.0000
277 F A 0.0000
278 E A -0.8678
279 S A 0.0000
280 R A -2.9265
281 D A -1.9597
282 M A -1.1075
283 G A 0.0000
284 K A -1.9974
285 T A -1.2716
286 W A -0.8391
287 T A -0.4578
288 E A -0.4296
289 A A 0.2986
290 F A 1.4275
291 G A 0.4981
292 T A 0.1757
293 L A 0.0000
294 P A 0.0000
295 G A 0.0000
296 V A 0.0000
297 W A 0.0000
298 L A -1.0279
299 K A -2.3903
300 S A -2.4836
301 G A -1.7562
302 P A -1.3318
303 E A -2.0173
304 L A -1.7430
305 P A -1.8718
306 E A -3.1412
307 K A -2.5576
308 S A 0.0000
309 L A 0.0000
310 R A -1.2331
311 V A 0.0000
312 D A 0.0000
313 A A 0.0000
314 L A 0.0000
315 I A 0.3002
316 T A -0.0159
317 A A 0.0000
318 T A -1.3370
319 I A 0.0000
320 E A -2.6598
321 G A -1.8079
322 R A -1.5635
323 K A -1.6119
324 V A 0.0000
325 M A 0.0000
326 L A 0.0000
327 Y A 0.0000
328 T A 0.0000
329 Q A 0.0000
330 K A 0.0000
331 V A 0.0000
332 R A -0.9258
333 H A -1.7395
334 F A -1.7444
335 K A -2.7299
336 E A -2.6320
337 V A -0.5554
338 D A -2.2658
339 E A -2.0865
340 P A -0.9385
341 N A -0.6231
342 A A 0.0000
343 L A 0.0000
344 H A 0.0000
345 L A 0.0000
346 W A 0.0000
347 V A 0.0000
348 T A 0.0000
349 D A 0.0000
350 N A -0.5016
351 N A -0.5480
352 R A 0.0000
353 T A 0.0000
354 F A 0.0040
355 H A -0.2692
356 L A -0.0194
357 G A -0.0070
358 P A 0.1705
359 F A 0.1092
360 S A 0.1423
361 V A 0.7875
362 D A 0.0000
363 S A -1.0157
364 A A -1.3328
365 E A -2.8471
366 N A -2.0778
367 K A -1.5944
368 T A 0.0000
369 F A -0.5506
370 A A -0.2516
371 N A 0.0000
372 T A 0.0000
373 L A 0.0000
374 L A -0.0088
375 Y A -0.5399
376 S A -1.4337
377 D A -2.8813
378 D A -2.8208
379 A A 0.0000
380 L A 0.0000
381 H A 0.0000
382 L A 0.0000
383 L A 0.0000
384 Q A -0.1694
385 A A 0.0000
386 K A -1.2661
387 G A 0.0000
388 D A -2.7025
389 H A -2.7010
390 E A -2.9636
391 S A -2.0814
392 T A 0.0000
393 A A -0.2997
394 V A 0.0000
395 S A 0.0243
396 L A 0.0000
397 A A 0.0000
398 R A -0.4868
399 L A 0.0000
400 T A -1.5054
401 E A -2.4820
402 E A -1.6088
403 L A -1.5427
404 N A -2.1186
405 T A -1.3673
406 I A 0.0000
407 N A -1.5941
408 S A -0.9557
409 V A 0.0000
410 L A 0.0000
411 S A -0.5532
412 T A -0.2290
413 W A 0.0000
414 V A 0.7128
415 Q A -0.5212
416 L A -0.2776
417 D A -0.3492
418 A A -0.6467
419 S A -0.8892
420 F A 0.0000
421 S A -1.3510
422 E A -2.0720
423 S A -1.5978
424 S A -1.0922
425 I A -0.5990
426 P A -0.1423
427 T A -0.0899
428 A A -0.1721
429 G A 0.0000
430 L A 0.0000
431 V A 0.0000
432 G A 0.0000
433 F A 0.0000
434 L A 0.0000
435 S A -1.1007
436 N A -1.9413
437 T A -1.6805
438 T A -1.0324
439 S A -0.9891
440 S A -1.1352
441 G A -1.9177
442 D A -2.4814
443 T A -1.3995
444 W A 0.0000
445 I A -0.6954
446 D A 0.0000
447 G A -0.5033
448 Y A 0.0000
449 R A -0.7459
450 S A -0.3306
451 M A -0.1647
452 N A -0.5598
453 A A 0.0000
454 T A -0.8341
455 V A 0.0000
456 T A -1.7239
457 K A -2.5720
458 A A -1.9280
459 A A -1.5095
460 K A -2.7903
461 V A -1.8694
462 E A -2.6069
463 N A -2.0101
464 G A 0.0000
465 F A 0.0000
466 K A -1.4740
467 F A 0.0000
468 T A -1.1889
469 G A -1.6105
470 P A -2.0328
471 G A -1.8572
472 S A 0.0000
473 R A -1.7163
474 A A 0.0000
475 T A -0.3845
476 W A 0.0000
477 P A -0.2312
478 V A 0.0000
479 N A 0.0000
480 S A -1.2702
481 R A -2.2443
482 W A -1.1118
483 D A -0.6725
484 I A -0.5302
485 K A -0.7824
486 Q A 0.0000
487 Y A 0.0000
488 G A -0.0016
489 F A 0.0000
490 V A 0.0000
491 D A 0.0000
492 Y A -0.5052
493 N A -0.9799
494 F A 0.0000
495 T A 0.0000
496 I A 0.0000
497 V A 0.0000
498 A A 0.0000
499 M A -0.4891
500 A A 0.0000
501 T A -1.9214
502 I A 0.0000
503 H A -1.7336
504 Q A -1.0895
505 V A -0.0156
506 P A 0.0000
507 S A -1.3630
508 E A -2.3725
509 S A -1.2003
510 T A 0.0000
511 P A 0.0000
512 L A 0.0000
513 L A 0.0000
514 G A 0.0000
515 A A 0.0000
516 S A 0.0000
517 L A 0.0000
518 R A -2.8134
519 G A -2.9067
520 N A -3.0476
521 K A -3.6234
522 R A -3.6847
523 T A -2.7107
524 K A -1.9611
525 L A 0.0000
526 I A 0.0000
527 G A 0.0000
528 L A 0.0000
529 S A 0.0000
530 Y A 0.0000
531 G A 0.0000
532 A A -0.6513
533 G A -0.8811
534 G A 0.0000
535 K A -1.1470
536 W A 0.0000
537 E A -0.1684
538 T A 0.0000
539 V A 0.0000
540 Y A -1.0369
541 D A -1.9732
542 G A -2.0668
543 T A -1.3143
544 K A -0.9882
545 T A 0.1571
546 V A 0.9497
547 Q A -0.2341
548 G A -0.6250
549 G A -1.0005
550 T A -1.1498
551 W A 0.0000
552 E A -2.6202
553 P A -2.1042
554 G A -2.5880
555 R A -3.4955
556 E A -3.2965
557 Y A -1.9962
558 Q A -1.3212
559 V A 0.0000
560 A A 0.0000
561 L A 0.0000
562 M A 0.0000
563 L A 0.0000
564 Q A -1.5322
565 D A -2.1868
566 G A 0.0000
567 N A -1.0587
568 K A -0.8849
569 G A 0.0000
570 F A 0.0000
571 V A 0.0000
572 Y A 0.0000
573 V A 0.0000
574 D A -2.7664
575 G A -2.2106
576 K A -2.2221
577 L A -0.8620
578 K A -0.9741
579 G A -0.9433
580 N A -1.2189
581 P A -0.5387
582 A A -0.2755
583 M A 0.3717
584 L A 0.0000
585 P A -1.0573
586 T A -1.5324
587 P A -1.5917
588 E A -2.4795
589 E A -2.4930
590 R A -1.3226
591 W A -0.3639
592 T A -0.7846
593 E A -1.2346
594 F A 0.0000
595 S A -1.3766
596 H A -0.7143
597 F A 0.0000
598 Y A 0.0000
599 F A 0.0000
600 G A 0.0000
601 G A -1.0916
602 D A 0.0000
603 E A -2.8610
604 G A -2.4369
605 D A -2.8585
606 S A 0.0000
607 G A -1.6062
608 S A 0.0000
609 D A 0.0000
610 A A 0.0000
611 T A -0.7248
612 L A 0.0000
613 T A -0.6661
614 D A 0.0000
615 V A 0.0000
616 F A 0.0000
617 L A 0.0000
618 Y A 0.0000
619 N A -0.7664
620 R A -1.2445
621 E A -1.5905
622 F A 0.0000
623 E A -1.5219
624 L A -0.5756
625 G A -0.4910
626 A A -1.0477
627 P A -0.8257
628 A A -1.0470
629 G A -1.6829
630 R A -2.6748
631 Q A -2.4549
632 A A -1.5667
633 C A -1.2489
634 G A -1.8487
635 R A -2.0552
636 I A -0.7888
637 M A -0.8930
638 L A -0.7107
639 K A -2.3049
640 S A -2.5136
641 N A -3.1913
642 R A -3.6387
643 K A -2.9974
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Laboratory of Theory of Biopolymers 2018