Project name: WT_TSA-DUET

Status: done

Started: 2025-02-21 18:58:52
Settings
Chain sequence(s) A: MGSSHHHHHHSQDPMAIAMLVPNKTQVVPKSGGEGKVKDIFASPALVRAGGVMIAFVEGRTKNKLFPEVIDLSSSDIVAGYIKAPETWQSLVAEVTKEYWQAHTVLESANNSNHRVGVARLPTGITRGNKVFLLVGSYEERREIDDYIWKAEAWNIKVIEGEATQSTEVQPTQPINWSEPKPLFQTDSPNNKGDLKEFLGGGGSGIVMGNGTLVFPLTAKDESNKVFSLITYSTDDGQKWEIPGGVSSVACRSPRVTEWEEGTLLMVTYCEDGRKVFESRDMGKTWTEAFGTLPGVWLKSGPELPEVSLRVDALITATIEGRKVMLYTQKVRHFLEVDEPNALHLWVTDNNRTFHLGPFSVDCAENKTFANTLLYSDDALHLLQAKGDHESTAVSLARLTEELNTINSVLSTWVQLDASFSESSIPTAGLVGFLSNTTSSGDTWIDGYRCMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGVLVGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNREFELGAPAGRQACGRIMLKSNRK
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                                          (00:10:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:28)
Show buried residues

Minimal score value
-3.6326
Maximal score value
1.6913
Average score
-0.8176
Total score value
-525.7438

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 0.7529
2 G A -0.2505
3 S A -0.6744
4 S A -1.2163
5 H A -2.0913
6 H A -2.4222
7 H A -2.6453
8 H A -2.6323
9 H A -2.5305
10 H A -2.6406
11 S A -2.3865
12 Q A -2.3937
13 D A -2.3184
14 P A -1.1284
15 M A 0.2932
16 A A 0.1510
17 I A 0.0000
18 A A 0.2784
19 M A 0.0000
20 L A 0.0000
21 V A -0.2962
22 P A -1.0965
23 N A -2.0102
24 K A -2.3183
25 T A -1.4906
26 Q A -1.8322
27 V A 0.0000
28 V A -1.2817
29 P A -1.5590
30 K A -1.2499
31 S A -1.0229
32 G A -1.4120
33 G A -1.9623
34 E A -2.6965
35 G A -2.1854
36 K A -2.3677
37 V A -0.9938
38 K A 0.0000
39 D A -1.0200
40 I A 0.0000
41 F A 0.0000
42 A A -0.0085
43 S A 0.0692
44 P A 0.0000
45 A A 0.0000
46 L A 0.0000
47 V A 0.0000
48 R A -0.9451
49 A A 0.0000
50 G A -1.5669
51 G A -1.6409
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 0.0000
61 T A -0.5960
62 K A -1.1990
63 N A 0.0000
64 K A -1.7468
65 L A -0.1648
66 F A -0.4740
67 P A -1.3500
68 E A -1.9925
69 V A -0.8539
70 I A -1.3479
71 D A -1.6857
72 L A 0.0000
73 S A 0.0000
74 S A 0.0000
75 S A 0.0000
76 D A -0.5613
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 -1.9104
84 A A -1.4345
85 P A -1.6616
86 E A -2.8031
87 T A -1.3665
88 W A -0.9040
89 Q A -1.3970
90 S A -1.1997
91 L A 0.0000
92 V A -0.3442
93 A A -0.5215
94 E A -0.9122
95 V A 0.0000
96 T A -0.7763
97 K A -1.4322
98 E A -1.6757
99 Y A -0.0613
100 W A -0.4900
101 Q A -0.8249
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 -1.1828
108 S A -1.1010
109 A A -1.1962
110 N A -2.4740
111 N A -2.7955
112 S A -2.3474
113 N A -2.2236
114 H A -1.8828
115 R A -2.8548
116 V A 0.0000
117 G A 0.0000
118 V A 0.0000
119 A A 0.0000
120 R A -0.4053
121 L A 0.0548
122 P A 0.0000
123 T A 0.0000
124 G A 0.0000
125 I A 0.0000
126 T A -1.0579
127 R A -1.9099
128 G A -1.6717
129 N A -1.9494
130 K A -2.4020
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 -0.7997
138 Y A 0.0000
139 E A -1.7129
140 E A 0.0000
141 R A -2.0696
142 R A 0.0000
143 E A -1.8002
144 I A 0.2046
145 D A -1.7096
146 D A -1.5714
147 Y A 0.5596
148 I A 0.4556
149 W A -0.4444
150 K A -1.3985
151 A A -1.1738
152 E A -1.6171
153 A A -0.7965
154 W A -0.9971
155 N A -1.5691
156 I A 0.0000
157 K A -1.0796
158 V A 0.0000
159 I A 0.0000
160 E A -1.9370
161 G A 0.0000
162 E A -2.4367
163 A A 0.0000
164 T A -1.5155
165 Q A -1.7852
166 S A -1.1962
167 T A -0.9992
168 E A -1.6205
169 V A 0.2951
170 Q A -1.2391
171 P A -1.2340
172 T A -0.7038
173 Q A -1.0743
174 P A 0.0000
175 I A 0.0000
176 N A -1.8820
177 W A -1.6373
178 S A -1.6753
179 E A -2.1607
180 P A -1.4455
181 K A -1.5322
182 P A -1.2056
183 L A 0.0000
184 F A -1.2757
185 Q A -1.8733
186 T A -1.5833
187 D A -2.5984
188 S A -2.4619
189 P A -2.5324
190 N A -3.2805
191 N A -3.4308
192 K A -3.3550
193 G A -3.0904
194 D A -3.5162
195 L A -2.6175
196 K A -2.5413
197 E A -1.6063
198 F A 0.0000
199 L A -0.3469
200 G A 0.0000
201 G A 0.0000
202 G A 0.0000
203 G A 0.0000
204 S A 0.1589
205 G A 0.0000
206 I A 0.3534
207 V A 0.1822
208 M A 0.0000
209 G A -1.5622
210 N A -1.7330
211 G A -1.1268
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 -0.3686
219 A A 0.0000
220 K A -2.0898
221 D A -2.8020
222 E A -3.4723
223 S A -2.3506
224 N A -2.7755
225 K A -1.8950
226 V A -0.9933
227 F A -0.0096
228 S A 0.0000
229 L A 0.0000
230 I A 0.0000
231 T A 0.0000
232 Y A -0.5660
233 S A 0.0000
234 T A -1.5776
235 D A -2.0178
236 D A -2.9240
237 G A 0.0000
238 Q A -2.8059
239 K A -3.0464
240 W A 0.0000
241 E A -1.4842
242 I A -0.7927
243 P A 0.0000
244 G A -1.3740
245 G A 0.0000
246 V A 0.5630
247 S A 0.0000
248 S A 0.1635
249 V A 0.6773
250 A A -0.7567
251 C A 0.0000
252 R A -1.3247
253 S A -0.5691
254 P A 0.0000
255 R A 0.0000
256 V A 0.0000
257 T A 0.0000
258 E A -0.9194
259 W A 0.0000
260 E A -2.7515
261 E A -3.1606
262 G A -2.3670
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 -0.9158
270 C A 0.0000
271 E A -2.7360
272 D A -3.1062
273 G A 0.0000
274 R A 0.0000
275 K A -0.7499
276 V A 0.0000
277 F A 0.0000
278 E A -0.6015
279 S A 0.0000
280 R A -2.7495
281 D A -1.7995
282 M A -1.0767
283 G A 0.0000
284 K A -2.0560
285 T A -1.2302
286 W A -0.7495
287 T A -0.3755
288 E A -0.2308
289 A A 0.4721
290 F A 1.6679
291 G A 0.5391
292 T A 0.2003
293 L A 0.0000
294 P A 0.0000
295 G A 0.0000
296 V A 0.0000
297 W A -0.1489
298 L A 0.0000
299 K A -2.3694
300 S A -2.3207
301 G A -1.6789
302 P A -1.3339
303 E A -1.9907
304 L A 0.0000
305 P A -1.5194
306 E A -1.0853
307 V A 0.4735
308 S A 0.1267
309 L A 0.0000
310 R A -0.2909
311 V A 0.0000
312 D A 0.0000
313 A A 0.0000
314 L A 0.0000
315 I A 0.2855
316 T A -0.1003
317 A A -0.7713
318 T A -1.4597
319 I A 0.0000
320 E A -2.5450
321 G A -1.7672
322 R A -1.7610
323 K A -1.8937
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 -0.3013
333 H A -0.5238
334 F A 0.4551
335 L A -0.3781
336 E A -1.1062
337 V A -0.1265
338 D A -1.7614
339 E A -1.3017
340 P A -0.5187
341 N A -0.3635
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 -0.6475
351 N A -0.7213
352 R A 0.0000
353 T A 0.0000
354 F A 0.0000
355 H A -0.3036
356 L A -0.1125
357 G A -0.7625
358 P A -0.6218
359 F A 0.0000
360 S A 0.0252
361 V A 0.9691
362 D A -0.2306
363 C A -0.6804
364 A A -1.3473
365 E A -2.7116
366 N A -2.1908
367 K A -1.3932
368 T A 0.0000
369 F A 0.0843
370 A A 0.0803
371 N A 0.0000
372 T A 0.0000
373 L A 0.0000
374 L A 0.0273
375 Y A -0.5242
376 S A -1.5627
377 D A -2.9746
378 D A -3.0119
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 0.0000
385 A A 0.0000
386 K A -1.2663
387 G A 0.0000
388 D A -2.7250
389 H A -2.5459
390 E A -2.7413
391 S A -1.9597
392 T A 0.0000
393 A A -0.3084
394 V A 0.0000
395 S A 0.0000
396 L A 0.0000
397 A A 0.0000
398 R A -0.4492
399 L A 0.0000
400 T A -1.5595
401 E A -2.3970
402 E A 0.0000
403 L A 0.0000
404 N A -2.0548
405 T A -1.2407
406 I A 0.0000
407 N A -1.4398
408 S A -0.8449
409 V A 0.0000
410 L A 0.0000
411 S A -0.6338
412 T A -0.3250
413 W A 0.0000
414 V A 0.1766
415 Q A -0.6596
416 L A -0.3804
417 D A -0.4400
418 A A -0.7126
419 S A -0.9224
420 F A 0.0000
421 S A -1.3230
422 E A -2.0203
423 S A -1.8832
424 S A -1.3812
425 I A -0.8364
426 P A -0.5509
427 T A -0.1190
428 A A -0.2213
429 G A -0.6294
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 -1.3416
436 N A -2.1013
437 T A -1.7425
438 T A -1.0123
439 S A -0.9912
440 S A -1.1338
441 G A -1.9281
442 D A -2.4127
443 T A -1.4225
444 W A 0.0000
445 I A -0.8674
446 D A 0.0000
447 G A -0.7052
448 Y A 0.0000
449 R A -1.3063
450 C A 0.0000
451 M A 0.0000
452 N A -1.0018
453 A A 0.0000
454 T A -0.7813
455 V A 0.0000
456 T A -1.6851
457 K A -2.4170
458 A A -1.7796
459 A A -1.4910
460 K A -2.8025
461 V A -1.8997
462 E A -2.7710
463 N A -2.3703
464 G A 0.0000
465 F A 0.0000
466 K A -1.3567
467 F A 0.0000
468 T A -0.9765
469 G A -1.3303
470 P A -1.8237
471 G A -2.0408
472 S A 0.0000
473 R A -1.3858
474 A A 0.0000
475 T A -0.2835
476 W A 0.0000
477 P A -0.4534
478 V A 0.0000
479 N A 0.0000
480 S A -1.1185
481 R A -0.6525
482 W A -0.1974
483 D A 0.0000
484 I A 0.0000
485 K A -0.4801
486 Q A 0.0000
487 Y A 0.0000
488 G A -0.1019
489 F A 0.0000
490 V A 0.0000
491 D A 0.0000
492 Y A -0.4899
493 N A -1.4596
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 -0.4605
500 A A 0.0000
501 T A -1.6699
502 I A 0.0000
503 H A -1.5763
504 Q A -1.1402
505 V A 0.0639
506 P A 0.0000
507 S A -1.1503
508 E A -2.1534
509 S A -1.5088
510 T A 0.0000
511 P A -0.8810
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 -2.1793
518 R A -3.0271
519 G A -2.8138
520 N A -3.0212
521 K A -3.5868
522 R A -3.5970
523 T A -2.7192
524 K A -1.8790
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 -0.6601
532 A A -0.6707
533 G A -0.7037
534 G A -1.0644
535 K A -1.5404
536 W A 0.0000
537 E A -0.6523
538 T A 0.0000
539 V A 0.0000
540 Y A -0.8678
541 D A -1.5620
542 G A -1.9704
543 T A -1.4163
544 K A -1.4139
545 T A -0.5288
546 V A 0.1226
547 Q A -0.8396
548 G A -0.9624
549 G A -0.6825
550 T A -1.3769
551 W A 0.0000
552 E A -2.6625
553 P A -1.9646
554 G A -2.1965
555 R A -2.6408
556 E A -2.6918
557 Y A 0.0000
558 Q A 0.0000
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 -1.7527
565 D A -2.3151
566 G A 0.0000
567 N A -1.0660
568 K A -1.0142
569 G A 0.0000
570 F A -0.0089
571 V A 0.0000
572 Y A 0.7365
573 V A 0.0000
574 D A -0.3796
575 G A 0.0498
576 V A 1.6913
577 L A 0.8858
578 V A 0.0000
579 G A -0.5912
580 N A -1.2845
581 P A -0.5292
582 A A -0.1579
583 M A 0.4478
584 L A 0.0000
585 P A -0.9329
586 T A -1.5107
587 P A -1.4078
588 E A -2.5113
589 E A -2.4961
590 R A -1.2547
591 W A -0.3117
592 T A -1.0511
593 E A -1.3924
594 F A 0.0000
595 S A 0.0000
596 H A -0.6605
597 F A 0.0000
598 Y A 0.0000
599 F A 0.0000
600 G A 0.0000
601 G A -1.7288
602 D A -3.0156
603 E A -3.2382
604 G A -2.2629
605 D A 0.0000
606 S A -1.1846
607 G A -0.9355
608 S A -0.8404
609 D A -0.7149
610 A A 0.0000
611 T A -0.7020
612 L A 0.0000
613 T A -0.9032
614 D A -0.9951
615 V A 0.0000
616 F A 0.0000
617 L A 0.0000
618 Y A 0.0000
619 N A -0.9686
620 R A -1.5977
621 E A -2.3164
622 F A 0.0000
623 E A -2.2140
624 L A -0.8783
625 G A -0.8876
626 A A -0.9563
627 P A -0.8143
628 A A -1.0134
629 G A -1.6731
630 R A -2.5675
631 Q A -2.0300
632 A A -1.2477
633 C A -0.6004
634 G A -1.3519
635 R A -2.1775
636 I A 0.0000
637 M A -1.2014
638 L A 0.0000
639 K A -2.5539
640 S A -2.5670
641 N A -3.2637
642 R A -3.6326
643 K A -2.9910
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Laboratory of Theory of Biopolymers 2018