Project name: 123

Status: done

Started: 2025-04-14 08:43:15
Settings
Chain sequence(s) A: KINVYSEIGELKEVLVHTPGDEIRRISPSRLDELLFSAILEPNEAIKEHKGFLKILQDKGIKVIQLSDLVAETYTYHATQKEREAFIEKWLDEAEPALTKDLRAKVKSYVLSKEGTPVAMVRTMMAGVSKQELNVESETELVVDPMPNLYFTRDPFASAGNGISLNNMKYVTRKRETIFAEFIFATHPDYKTTPHWFDRLDEGNIEGGDVFIYNKDTLVIGVSERTNKEAILTIAKKIKNNKEAKFKKIVAINVPPMPNLMHLDTWLTMVDKDKFLYSPNMLSVLKVWEIDLSKEIEMVETNKPLADVLESIIGVKPVLIPIAGKGATQLDIDIETHFDGTNYLTIAPGVVVGYSRNIKTEAALRAAGVTVLSFEGNQLSLGMGSARCMSMPLVREDVKGGGGSVRERGPQRVAAHITGTRGRSNTLSSPNSKNEKALGRKINSWESSRSGHSFLSNLHLRNGELVIHEKGFYYIYSQTYFRFQEEIKENTKNDKQMVQYIYKYTSYPDPILLMKSARNSCWSKDAEYGLYSIYQGGIFELKENDRIFVSVTNEHLIDMDHEASFFGAFLV
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                                          (00:09:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:42)
Show buried residues

Minimal score value
-4.1261
Maximal score value
2.3084
Average score
-0.8201
Total score value
-468.2515

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
3 K A -2.3767
4 I A 0.0000
5 N A -1.1349
6 V A 0.0000
7 Y A 0.0000
8 S A 0.0000
9 E A 0.0000
10 I A 0.0000
11 G A 0.0000
12 E A -2.6608
13 L A 0.0000
14 K A -2.6987
15 E A 0.0000
16 V A 0.0000
17 L A 0.0000
18 V A 0.0000
19 H A 0.0000
20 T A 0.0000
21 P A 0.0000
22 G A -0.8689
23 D A -1.3659
24 E A 0.0000
25 I A 0.0000
26 R A -1.7255
27 R A -1.1579
28 I A 0.0000
29 S A -0.5236
30 P A -0.3409
31 S A -0.8450
32 R A -1.4038
33 L A -1.0591
34 D A -2.5091
35 E A -2.5908
36 L A 0.0000
37 L A -0.7972
38 F A 0.0000
39 S A 0.0124
40 A A 0.3774
41 I A 0.6853
42 L A 0.0000
43 E A -1.5476
44 P A -1.9225
45 N A -2.5546
46 E A -2.8770
47 A A 0.0000
48 I A -1.7001
49 K A -2.9292
50 E A 0.0000
51 H A 0.0000
52 K A -2.2612
53 G A -1.9637
54 F A 0.0000
55 L A 0.0000
56 K A -3.0892
57 I A -2.0127
58 L A 0.0000
59 Q A -3.7573
60 D A -3.8929
61 K A -3.6740
62 G A -3.0053
63 I A 0.0000
64 K A -2.6737
65 V A -1.2527
66 I A -0.5494
67 Q A -0.8220
68 L A 0.0000
69 S A 0.0000
70 D A -1.9088
71 L A 0.0000
72 V A 0.0000
73 A A 0.0000
74 E A -0.8100
75 T A 0.0000
76 Y A 0.0000
77 T A -0.0392
78 Y A 0.9257
79 H A -0.1169
80 A A 0.0000
81 T A -1.6557
82 Q A -2.8644
83 K A -3.3045
84 E A -2.6471
85 R A -2.7666
86 E A -3.4269
87 A A -2.3985
88 F A 0.0000
89 I A 0.0000
90 E A -2.8156
91 K A -2.6070
92 W A 0.0000
93 L A 0.0000
94 D A -3.1993
95 E A -2.7698
96 A A 0.0000
97 E A -1.2142
98 P A -0.6832
99 A A -0.9484
100 L A -1.3446
101 T A -1.4579
102 K A -2.6732
103 D A -2.8443
104 L A -1.5606
105 R A -2.1825
106 A A -1.7857
107 K A -1.9068
108 V A 0.0000
109 K A -1.3607
110 S A -0.8789
111 Y A -0.6457
112 V A 0.0000
113 L A -0.7830
114 S A -0.7151
115 K A -0.9137
116 E A -1.2399
117 G A -1.0120
118 T A -0.5834
119 P A -0.7846
120 V A -0.4415
121 A A -0.4170
122 M A 0.0000
123 V A 0.0000
124 R A -0.6775
125 T A 0.0000
126 M A 0.0000
127 M A 0.0000
128 A A 0.0000
129 G A 0.0000
130 V A 0.0000
131 S A 0.0000
132 K A -2.4853
133 Q A -2.5485
134 E A -1.4640
135 L A 0.0000
136 N A -2.2859
137 V A -1.8401
138 E A -2.7968
139 S A -2.4961
140 E A -2.6933
141 T A -2.0727
142 E A -2.7371
143 L A -1.4219
144 V A 0.0000
145 V A 0.0000
146 D A 0.0000
147 P A 0.0000
148 M A 0.0000
149 P A 0.0000
150 N A 0.0000
151 L A 0.0000
152 Y A 0.0000
153 F A 0.0000
154 T A 0.0000
155 R A 0.0000
156 D A -0.3127
157 P A 0.0000
158 F A 0.0000
159 A A 0.0000
160 S A 0.0000
161 A A 0.0000
162 G A 0.0000
163 N A 0.0000
164 G A 0.0000
165 I A 0.0000
166 S A 0.0000
167 L A 0.0000
168 N A 0.0000
169 N A -1.1636
170 M A 0.0000
171 K A -1.3711
172 Y A 0.5097
173 V A 1.1439
174 T A -0.0046
175 R A 0.0324
176 K A -0.3659
177 R A 0.0000
178 E A 0.0000
179 T A 0.0000
180 I A 0.0000
181 F A 0.0000
182 A A 0.0000
183 E A -0.8101
184 F A 0.0000
185 I A 0.0000
186 F A 0.0000
187 A A -0.8958
188 T A 0.0000
189 H A 0.0000
190 P A -1.6493
191 D A -2.5562
192 Y A 0.0000
193 K A -2.1768
194 T A -1.3636
195 T A 0.0000
196 P A -0.7269
197 H A -0.5088
198 W A 0.0000
199 F A 0.0000
200 D A -0.7654
201 R A -0.6779
202 L A 0.5000
203 D A -1.0589
204 E A -2.2725
205 G A -2.0728
206 N A -2.2567
207 I A 0.0000
208 E A 0.0000
209 G A 0.0000
210 G A 0.0000
211 D A 0.0000
212 V A 0.0000
213 F A 0.0000
214 I A 0.0000
215 Y A 0.0000
216 N A -0.9655
217 K A -1.7872
218 D A -1.6280
219 T A 0.0000
220 L A 0.0000
221 V A 0.0000
222 I A 0.0000
223 G A 0.0000
224 V A -1.0063
225 S A -1.2845
226 E A -2.2390
227 R A -1.7188
228 T A 0.0000
229 N A -1.8510
230 K A -1.8534
231 E A -2.6950
232 A A 0.0000
233 I A 0.0000
234 L A -1.2039
235 T A -1.3733
236 I A 0.0000
237 A A 0.0000
238 K A -2.6134
239 K A -2.0995
240 I A 0.0000
241 K A -3.6723
242 N A -3.0737
243 N A -3.0411
244 K A -3.3594
245 E A -3.2142
246 A A -2.6958
247 K A -2.4932
248 F A 0.0000
249 K A -2.6295
250 K A -1.8748
251 I A 0.0000
252 V A 0.0000
253 A A 0.0000
254 I A 0.0000
255 N A -0.7930
256 V A 0.0000
257 P A -0.3261
258 P A -0.7631
259 M A -0.0737
260 P A -0.7215
261 N A -1.3233
262 L A 0.0000
263 M A -0.6922
264 H A -0.6095
265 L A 0.0000
266 D A 0.0000
267 T A -0.1981
268 W A 0.0000
269 L A 0.0000
270 T A 0.0000
271 M A 0.0000
272 V A 0.0000
273 D A 0.0000
274 K A -0.5380
275 D A -0.8516
276 K A -0.3489
277 F A 0.0000
278 L A 0.0000
279 Y A 0.1121
280 S A 0.0000
281 P A -0.9656
282 N A -1.2235
283 M A -0.0438
284 L A 0.6118
285 S A 0.3651
286 V A 0.3514
287 L A 0.0000
288 K A -1.3306
289 V A 0.0000
290 W A -1.1032
291 E A -1.0647
292 I A 0.0000
293 D A -2.2647
294 L A 0.0000
295 S A -2.1584
296 K A -3.3281
297 E A -3.3903
298 I A -2.3851
299 E A -2.4034
300 M A -0.8817
301 V A 0.2048
302 E A -1.6680
303 T A -1.3793
304 N A -1.9896
305 K A -1.2803
306 P A -0.5478
307 L A 0.0000
308 A A -0.9406
309 D A -1.9234
310 V A 0.0000
311 L A 0.0000
312 E A -1.5955
313 S A -1.1015
314 I A 0.0000
315 I A 0.0000
316 G A -1.4321
317 V A -1.5158
318 K A -2.0037
319 P A 0.0000
320 V A 0.2634
321 L A 0.3974
322 I A 0.0000
323 P A 0.0000
324 I A 0.0000
325 A A 0.0000
326 G A -1.0215
327 K A -2.0355
328 G A -1.4676
329 A A -1.1453
330 T A -0.6443
331 Q A -0.7575
332 L A 0.7563
333 D A 0.0367
334 I A -0.7727
335 D A -0.9221
336 I A 0.5908
337 E A 0.0000
338 T A -0.1929
339 H A -0.7137
340 F A -0.0815
341 D A 0.0000
342 G A 0.0000
343 T A 0.0000
344 N A 0.0000
345 Y A 0.0000
346 L A 0.0000
347 T A 0.0000
348 I A 0.0000
349 A A -1.0092
350 P A -0.2795
351 G A 0.0000
352 V A -0.0620
353 V A 0.0000
354 V A 0.0000
355 G A 0.0000
356 Y A 0.0000
357 S A -0.7706
358 R A -0.9323
359 N A 0.0000
360 I A 0.8307
361 K A -0.6436
362 T A 0.0000
363 E A -0.3877
364 A A -0.5643
365 A A -0.9801
366 L A 0.0000
367 R A -2.0288
368 A A -1.0073
369 A A -0.6684
370 G A -1.0607
371 V A 0.0000
372 T A -0.4286
373 V A -0.1459
374 L A 0.4739
375 S A -0.1958
376 F A 0.0000
377 E A -2.5436
378 G A 0.0000
379 N A -1.5699
380 Q A -1.2623
381 L A 0.0000
382 S A 0.0000
383 L A 0.2471
384 G A 0.0000
385 M A 0.2898
386 G A 0.0000
387 S A 0.0000
388 A A 0.0000
389 R A 0.0000
390 C A 0.0785
391 M A 0.0000
392 S A 0.0000
393 M A 0.0000
394 P A 0.0000
395 L A 0.0000
396 V A -1.5039
397 R A 0.0000
398 E A -2.8458
399 D A -2.2094
400 V A -1.8342
401 K A -2.0791
402 G A -0.9774
403 G A -0.9651
404 G A -0.7628
405 G A -1.0505
406 S A -0.5919
407 V A -0.2864
408 R A -3.1596
409 E A -4.1261
410 R A -4.0367
411 G A -3.0666
412 P A -2.5681
413 Q A -3.2439
414 R A -3.4164
415 V A 0.0000
416 A A 0.0000
417 A A 0.0000
418 H A -0.0154
419 I A 0.0000
420 T A 0.0000
421 G A 0.0000
422 T A -1.9933
423 R A -3.0264
424 G A -2.2108
425 R A -2.5865
426 S A -1.9223
427 N A -2.0784
428 T A -1.7791
429 L A 0.0000
430 S A -1.7499
431 S A -1.5400
432 P A -1.9196
433 N A -2.5088
434 S A -2.5022
435 K A -3.1116
436 N A -2.6430
437 E A -3.2385
438 K A -2.3949
439 A A 0.0000
440 L A 0.4039
441 G A -0.6850
442 R A -2.2492
443 K A -1.8590
444 I A 0.0000
445 N A -2.1220
446 S A -1.5282
447 W A 0.0000
448 E A -2.3891
449 S A -1.3061
450 S A -1.5177
451 R A -2.5161
452 S A -1.4409
453 G A -1.2882
454 H A -2.0043
455 S A 0.0000
456 F A -0.2844
457 L A -0.1380
458 S A -0.6515
459 N A -1.2560
460 L A 0.0000
461 H A -0.8449
462 L A -1.5561
463 R A -2.6812
464 N A -2.5453
465 G A 0.0000
466 E A 0.0000
467 L A 0.0000
468 V A 0.0000
469 I A 0.0000
470 H A -1.5553
471 E A -1.4160
472 K A -1.6637
473 G A 0.0000
474 F A 0.6920
475 Y A 0.0000
476 Y A 1.7954
477 I A 0.0000
478 Y A 0.6050
479 S A 0.0000
480 Q A 0.0833
481 T A 0.0000
482 Y A -0.2595
483 F A 0.0000
484 R A -0.8551
485 F A -1.0763
486 Q A -1.8719
487 E A -2.5464
488 E A -3.7134
489 I A -3.5253
490 K A -3.8115
491 E A -3.6077
492 N A -3.0275
493 T A -2.4942
494 K A -3.2647
495 N A -2.8491
496 D A -2.3822
497 K A -1.9485
498 Q A -2.1046
499 M A 0.0000
500 V A 0.0000
501 Q A 0.0000
502 Y A 0.0000
503 I A 0.0000
504 Y A 0.0000
505 K A 0.0506
506 Y A 0.0000
507 T A -0.3149
508 S A 0.0101
509 Y A 0.9835
510 P A -0.2883
511 D A -0.9565
512 P A 0.0000
513 I A 0.8094
514 L A 0.8618
515 L A 0.6051
516 M A -0.3772
517 K A -1.4341
518 S A -1.0342
519 A A -1.4709
520 R A -2.2335
521 N A -2.0087
522 S A 0.0000
523 C A -0.0124
524 W A -0.0726
525 S A -1.2822
526 K A -3.2917
527 D A -2.9061
528 A A -2.1749
529 E A -2.8811
530 Y A -0.7959
531 G A 0.0000
532 L A 0.8109
533 Y A 0.1147
534 S A -0.0013
535 I A 0.0000
536 Y A 0.6982
537 Q A -0.0111
538 G A 0.2539
539 G A 0.9391
540 I A 2.1342
541 F A 0.7206
542 E A -1.2452
543 L A 0.0000
544 K A -1.6759
545 E A 0.0000
546 N A -1.8229
547 D A 0.0000
548 R A -1.6338
549 I A 0.0000
550 F A 0.0000
551 V A 0.0000
552 S A 0.0000
553 V A 0.0000
554 T A -0.6732
555 N A -1.1870
556 E A -1.4798
557 H A -1.6863
558 L A 0.0000
559 I A 0.0000
560 D A -1.2268
561 M A 0.0000
562 D A -2.0139
563 H A -2.2153
564 E A -2.2908
565 A A -1.3137
566 S A 0.0000
567 F A -0.4683
568 F A 0.0000
569 G A 0.0000
570 A A 0.0000
571 F A 1.6118
572 L A 1.3288
573 V A 2.3084
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Laboratory of Theory of Biopolymers 2018