Project name: KFDV_NS3

Status: done

Started: 2026-06-10 08:36:02
Settings
Chain sequence(s) A: SELVFSGQETRTERNRPFEIKDGAYRIYSPGLLWGHRQIGVGYGAKGVLHTMWHVTRGAALVVDEAISGPYWADVREDVVCYGGAWSLESRWRGETVQVHAFPPGRPQETHQCQPGELILENGRKLGAVPIDLSKGTSGSPIINAQGEVVGLYGNGLKTNEAYVSSIAQGEAEKSRPEIPLSVQGTGWMSKGQITVLDMHPGSGKTHRVLPELVRQCADRGMRTLVLAPTRVVLKEMERALAGKKVRFHSPAVEGQTTAGAIVDVMCHATYVHRRLLPQGRQNWEVAIMDEAHWTDPHSIAARGHLYSLAKENRCALVLMTATPPGRGDPFPESNGAIMSEERAIPDGEWREGFDWITEYEGRTAWFVPSISKGGAVARTLRQRGKSVICLNSKTFEKDYLRVREEKPDFVVTTDISEMGANLDVSRVIDGRTNIKPEEVDGKVELTGTRKVTTASAAQRRGRVGRTSGRTDEYIYSGQCDDDDTSLVQWKEAQILLDNITTLRGPVATFYGPEQVKMPEVAGHYRLNEEKRKHFRHLMTQCDFTPWLAWHVATNTSNVLDRSWTWQGPEENAIDGADGDLVRFKTPGGSERVLQPVWKDCRMFREGRDVKDFILYASGRR
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                                          (00:11:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:29)
Show buried residues

Minimal score value
-4.112
Maximal score value
2.5702
Average score
-0.8968
Total score value
-556.9234

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 S A -0.5037
2 E A -0.5151
3 L A 1.7628
4 V A 2.5574
5 F A 2.4503
6 S A 0.6860
7 G A 0.0047
8 Q A -1.9852
9 E A -2.7903
10 T A -2.1549
11 R A -3.2132
12 T A -3.0947
13 E A -3.5910
14 R A -4.0538
15 N A -2.9486
16 R A -2.6752
17 P A -1.7565
18 F A -1.0603
19 E A -2.7245
20 I A 0.0000
21 K A -3.3634
22 D A -3.0569
23 G A -1.4759
24 A A -0.6440
25 Y A -0.2457
26 R A -0.2665
27 I A 0.0000
28 Y A 0.3082
29 S A -0.2689
30 P A -0.1731
31 G A 0.4274
32 L A 2.0373
33 L A 2.5702
34 W A 1.6024
35 G A -0.2022
36 H A -1.1970
37 R A -1.6790
38 Q A 0.0000
39 I A -0.0515
40 G A 0.0000
41 V A 0.0000
42 G A 0.0000
43 Y A -0.4180
44 G A 0.0000
45 A A 0.0000
46 K A -2.8125
47 G A -2.4823
48 V A 0.0000
49 L A 0.0000
50 H A 0.0000
51 T A 0.0000
52 M A 0.0000
53 W A -0.4472
54 H A -0.5978
55 V A 0.0000
56 T A 0.0000
57 R A -0.9618
58 G A -0.1682
59 A A 0.2386
60 A A 0.4345
61 L A 1.3271
62 V A 1.7943
63 V A -0.1110
64 D A -2.1056
65 E A -1.9649
66 A A 0.0000
67 I A 0.7195
68 S A 0.9043
69 G A 0.2604
70 P A 0.0949
71 Y A 0.9154
72 W A 0.4528
73 A A -0.0616
74 D A 0.0000
75 V A 0.5222
76 R A -1.1810
77 E A -1.1318
78 D A 0.0000
79 V A 0.0000
80 V A 0.0000
81 C A 0.0000
82 Y A 0.0000
83 G A -0.5942
84 G A -0.2830
85 A A -0.9240
86 W A 0.0000
87 S A -1.4498
88 L A 0.0000
89 E A -2.8681
90 S A -2.0946
91 R A -2.8536
92 W A 0.0000
93 R A -2.5609
94 G A -2.1513
95 E A -1.5457
96 T A -1.3980
97 V A 0.0000
98 Q A -1.3465
99 V A 0.0000
100 H A -0.9116
101 A A 0.0000
102 F A -0.8147
103 P A 0.0000
104 P A -1.0890
105 G A -1.2479
106 R A -1.6322
107 P A -1.4671
108 Q A -1.8025
109 E A -1.7387
110 T A -1.3140
111 H A -1.2761
112 Q A -1.7031
113 C A -1.3487
114 Q A -1.9119
115 P A 0.0000
116 G A -1.3819
117 E A -1.8474
118 L A -0.2882
119 I A 0.3032
120 L A -0.8197
121 E A -2.2037
122 N A -2.3061
123 G A -1.5242
124 R A -1.8865
125 K A -1.9323
126 L A -1.1030
127 G A 0.0000
128 A A 0.0000
129 V A 0.0000
130 P A -0.5041
131 I A -0.7454
132 D A -1.9369
133 L A -1.1069
134 S A -1.1568
135 K A -1.7678
136 G A 0.0000
137 T A 0.0000
138 S A -0.4588
139 G A 0.0000
140 S A 0.0000
141 P A 0.0000
142 I A 0.0000
143 I A -0.8660
144 N A -1.5318
145 A A -0.9584
146 Q A -1.5795
147 G A -1.3267
148 E A -1.5837
149 V A 0.0000
150 V A 0.0000
151 G A 0.0000
152 L A 0.0000
153 Y A 0.0000
154 G A -0.7666
155 N A -0.6926
156 G A -0.7442
157 L A -0.4083
158 K A -2.0745
159 T A -1.7845
160 N A -2.4325
161 E A -2.6407
162 A A -1.7241
163 Y A -1.2998
164 V A -0.6505
165 S A 0.0000
166 S A -0.3880
167 I A 0.0000
168 A A 0.0000
169 Q A -1.2898
170 G A -2.0868
171 E A -3.6447
172 A A -2.8986
173 E A -3.8790
174 K A -3.6065
175 S A 0.0000
176 R A -2.5551
177 P A -2.1710
178 E A -2.4798
179 I A -0.8588
180 P A -0.0899
181 L A 0.8287
182 S A 0.0869
183 V A 0.0000
184 Q A -0.9927
185 G A -0.9002
186 T A -0.7926
187 G A -1.1714
188 W A 0.0000
189 M A 0.0000
190 S A -1.7451
191 K A -3.5059
192 G A -2.9653
193 Q A -1.6445
194 I A -0.1363
195 T A 0.0000
196 V A 0.2940
197 L A 0.0000
198 D A -1.2910
199 M A -0.9764
200 H A -1.2717
201 P A -1.0898
202 G A -1.2530
203 S A -1.0720
204 G A -1.0869
205 K A 0.0000
206 T A -1.1172
207 H A -1.9371
208 R A -1.8119
209 V A 0.0000
210 L A 0.0000
211 P A -0.7535
212 E A 0.0000
213 L A 0.0000
214 V A 0.0000
215 R A -1.5868
216 Q A 0.0000
217 C A 0.0000
218 A A -2.0533
219 D A -2.7536
220 R A -2.7063
221 G A -1.8856
222 M A -1.3546
223 R A -1.4338
224 T A 0.0000
225 L A 0.0000
226 V A 0.0000
227 L A 0.0000
228 A A 0.0000
229 P A -0.3061
230 T A -0.5094
231 R A -1.3355
232 V A 0.0000
233 V A 0.0000
234 L A 0.0000
235 K A -1.6162
236 E A -1.7431
237 M A 0.0000
238 E A -2.2897
239 R A -2.5844
240 A A -1.8690
241 L A 0.0000
242 A A -1.4196
243 G A -1.7384
244 K A -1.7218
245 K A -2.1921
246 V A 0.0000
247 R A -1.2926
248 F A 0.0000
249 H A -0.4472
250 S A 0.0000
251 P A -0.8898
252 A A -1.1295
253 V A 0.0000
254 E A -2.3433
255 G A -1.7550
256 Q A -1.6059
257 T A -1.1666
258 T A -1.0235
259 A A -0.5615
260 G A -0.7286
261 A A -0.9856
262 I A -0.4093
263 V A 0.0000
264 D A 0.0000
265 V A 0.0000
266 M A 0.0000
267 C A 0.0000
268 H A 0.0000
269 A A -0.3685
270 T A -0.4755
271 Y A 0.0000
272 V A 0.0000
273 H A -0.8843
274 R A -1.8284
275 R A -1.3609
276 L A 0.0000
277 L A -1.2440
278 P A -1.6054
279 Q A -2.1731
280 G A -2.3894
281 R A -3.0881
282 Q A -2.4411
283 N A -2.4933
284 W A -1.6306
285 E A -2.1693
286 V A 0.0000
287 A A 0.0000
288 I A 0.0000
289 M A 0.0000
290 D A 0.0000
291 E A -0.1394
292 A A 0.0000
293 H A 0.0000
294 W A -0.0080
295 T A -0.2402
296 D A -0.5356
297 P A 0.0000
298 H A -0.3262
299 S A 0.0000
300 I A 0.0000
301 A A 0.0000
302 A A 0.0000
303 R A 0.0000
304 G A 0.0000
305 H A 0.0000
306 L A 0.0000
307 Y A 0.0000
308 S A -1.0088
309 L A -2.0382
310 A A 0.0000
311 K A -3.2573
312 E A -3.5127
313 N A -4.1120
314 R A -3.9913
315 C A 0.0000
316 A A 0.0000
317 L A 0.0000
318 V A 0.0000
319 L A 0.0000
320 M A 0.0000
321 T A 0.0000
322 A A 0.0000
323 T A 0.0000
324 P A 0.0000
325 P A -0.9347
326 G A -1.7703
327 R A -2.8792
328 G A -2.4640
329 D A -2.2744
330 P A -1.0701
331 F A -0.2359
332 P A -1.1392
333 E A -2.1207
334 S A -1.4913
335 N A -1.8054
336 G A 0.0000
337 A A -0.6668
338 I A -0.2046
339 M A 0.1839
340 S A -0.7887
341 E A -2.3278
342 E A -3.0068
343 R A -2.0192
344 A A -0.8722
345 I A -0.6001
346 P A 0.0000
347 D A -2.2161
348 G A -2.1235
349 E A -2.9265
350 W A -2.3339
351 R A -3.2541
352 E A -3.1494
353 G A -1.9616
354 F A -1.6293
355 D A -2.7337
356 W A -1.2374
357 I A 0.0000
358 T A -2.1397
359 E A -2.6109
360 Y A -1.9265
361 E A -2.4221
362 G A -1.4642
363 R A -1.4813
364 T A 0.0000
365 A A 0.0000
366 W A 0.0000
367 F A 0.0000
368 V A 0.0000
369 P A -0.2132
370 S A 0.7238
371 I A 1.6834
372 S A 0.4648
373 K A -0.8613
374 G A 0.0000
375 G A -0.5237
376 A A -1.4438
377 V A 0.0000
378 A A 0.0000
379 R A -3.4319
380 T A 0.0000
381 L A 0.0000
382 R A -3.8278
383 Q A -3.6033
384 R A -3.5859
385 G A -2.6044
386 K A -2.4343
387 S A -1.9463
388 V A 0.0000
389 I A 0.0000
390 C A 0.4299
391 L A 0.0000
392 N A -0.4169
393 S A -1.0204
394 K A -2.3086
395 T A -1.8314
396 F A 0.0000
397 E A -2.6105
398 K A -2.4849
399 D A 0.0000
400 Y A 0.0000
401 L A -1.1266
402 R A -2.6248
403 V A 0.0000
404 R A -2.9077
405 E A -3.6215
406 E A -3.9459
407 K A -3.8367
408 P A 0.0000
409 D A -1.8964
410 F A 0.0000
411 V A 0.0000
412 V A 0.0000
413 T A 0.0000
414 T A 0.3845
415 D A -0.0241
416 I A -0.0410
417 S A 0.0000
418 E A 0.0000
419 M A 0.0000
420 G A -0.3844
421 A A 0.0000
422 N A -0.9858
423 L A 0.0000
424 D A -1.9029
425 V A 0.0000
426 S A -0.8518
427 R A 0.0000
428 V A 0.0000
429 I A 0.0000
430 D A 0.0000
431 G A -1.0515
432 R A 0.0000
433 T A -1.1184
434 N A 0.0000
435 I A -0.0330
436 K A -0.3053
437 P A 0.0000
438 E A -0.7365
439 E A -1.1553
440 V A -0.9617
441 D A -2.0232
442 G A -1.3750
443 K A -1.1324
444 V A 0.0000
445 E A -0.9535
446 L A 0.1448
447 T A -0.2180
448 G A -0.4412
449 T A -0.5179
450 R A -1.0824
451 K A -2.2704
452 V A 0.0000
453 T A -1.7325
454 T A 0.0000
455 A A -1.0217
456 S A -0.4426
457 A A 0.0000
458 A A 0.0000
459 Q A 0.0000
460 R A 0.0000
461 R A 0.0000
462 G A 0.0000
463 R A 0.0000
464 V A 0.0000
465 G A 0.0000
466 R A -1.3677
467 T A -1.2047
468 S A -1.1477
469 G A -1.2171
470 R A -1.4062
471 T A -0.5798
472 D A 0.0000
473 E A -0.3205
474 Y A 0.0000
475 I A 0.0000
476 Y A -1.3485
477 S A -1.3679
478 G A -1.5613
479 Q A -1.8635
480 C A -1.8857
481 D A -2.5375
482 D A -3.3440
483 D A -2.9925
484 D A 0.0000
485 T A -0.8633
486 S A -0.7272
487 L A -0.5249
488 V A 0.0000
489 Q A -0.5218
490 W A 0.0000
491 K A -0.7089
492 E A 0.0000
493 A A 0.0000
494 Q A 0.0000
495 I A 0.0000
496 L A 0.0000
497 L A 0.0000
498 D A 0.0000
499 N A 0.0000
500 I A 0.1751
501 T A 0.0680
502 T A -0.7728
503 L A -0.7994
504 R A -1.4869
505 G A -0.5200
506 P A 0.0921
507 V A 1.4939
508 A A 0.0000
509 T A 0.4673
510 F A 0.0000
511 Y A 0.0000
512 G A -0.2127
513 P A -0.4423
514 E A 0.0000
515 Q A 0.3268
516 V A 1.2210
517 K A -0.0536
518 M A 0.2819
519 P A -0.2403
520 E A -0.1488
521 V A 1.2450
522 A A 0.7451
523 G A 0.2882
524 H A -0.4274
525 Y A 0.0000
526 R A -0.7123
527 L A 0.0000
528 N A -2.6896
529 E A -3.7753
530 E A -3.9867
531 K A -3.2898
532 R A -2.9192
533 K A -3.3324
534 H A 0.0000
535 F A 0.0000
536 R A -1.9921
537 H A -1.6649
538 L A 0.0000
539 M A 0.0000
540 T A -1.4124
541 Q A -1.9105
542 C A 0.0000
543 D A -2.4508
544 F A 0.0000
545 T A -0.4237
546 P A 0.0000
547 W A 0.0000
548 L A 0.0000
549 A A 0.0000
550 W A -0.3496
551 H A -0.3120
552 V A 0.0000
553 A A 0.0000
554 T A -1.2917
555 N A -1.5969
556 T A -0.9456
557 S A -0.8502
558 N A -1.0580
559 V A 0.0518
560 L A 1.1653
561 D A -0.0459
562 R A 0.0000
563 S A -0.2333
564 W A 0.0000
565 T A 0.0000
566 W A -1.1448
567 Q A -1.3602
568 G A -1.0328
569 P A -1.7154
570 E A -2.8179
571 E A -2.7995
572 N A 0.0000
573 A A -1.6307
574 I A 0.0000
575 D A -2.5857
576 G A -2.3189
577 A A -1.8242
578 D A -2.7388
579 G A -2.5281
580 D A -2.8738
581 L A -1.6506
582 V A -1.7173
583 R A -2.6612
584 F A 0.0000
585 K A -3.1978
586 T A 0.0000
587 P A -1.4008
588 G A -1.3131
589 G A -1.7597
590 S A -2.2479
591 E A -3.6512
592 R A -3.0896
593 V A -1.8508
594 L A 0.0000
595 Q A -1.3740
596 P A 0.0000
597 V A 0.0307
598 W A 0.0447
599 K A -0.5172
600 D A 0.0000
601 C A -0.4870
602 R A -0.8935
603 M A -1.3462
604 F A -2.1406
605 R A -2.8080
606 E A -3.2368
607 G A -2.8002
608 R A -3.7721
609 D A -3.3984
610 V A -2.5355
611 K A -2.9311
612 D A -2.9010
613 F A 0.0000
614 I A -1.2599
615 L A -1.0021
616 Y A 0.0000
617 A A 0.0000
618 S A -1.2676
619 G A -1.1597
620 R A -2.1199
621 R A -1.6493
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Laboratory of Theory of Biopolymers 2018