Project name: CN002 [mutate: YY101A]

Status: done

Started: 2026-03-26 02:02:26
Settings
Chain sequence(s) A: KKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEEDGVRKCKKCEGPCRKVCNGIGIGEFKDSLSINATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLNITSLGLRSLKEISDGDVIISGNKNLCYANTINWKKLFGTSGQKTKIISNRGENSCKATGQVCHALCSPEGCWGPEPRDCVSCRNVSRGRECVDKCNLLEGEPREFVENSECIQCHPECLPQAMNITCTGRGPDNCIQCAHYIDGPHCVKTCPAGVMGENNTLVWKYADAGHVCHLCHPNCTYGCTGPGLEGC
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues YY101A
Energy difference between WT (input) and mutated protein (by FoldX) -0.00245714 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:13:21)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:13:38)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:19:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:19:47)
Show buried residues

Minimal score value
-4.2407
Maximal score value
1.4209
Average score
-0.9307
Total score value
-496.998

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
4 K A -2.4277
5 K A -2.3735
6 V A -0.6628
7 C A -0.7489
8 Q A -0.9776
9 G A -0.4118
10 T A -0.6141
11 S A -0.7709
12 N A -0.9434
13 K A -1.0804
14 L A 0.2735
15 T A -0.2905
16 Q A -0.3004
17 L A -0.1605
18 G A -0.7214
19 T A -0.5533
20 F A -0.0907
21 E A -1.1956
22 D A -1.2618
23 H A 0.0000
24 F A -0.5349
25 L A -0.0784
26 S A -0.7274
27 L A 0.0000
28 Q A -1.5428
29 R A -2.1006
30 M A -1.1123
31 F A 0.0000
32 N A -2.4318
33 N A -2.5027
34 C A 0.0000
35 E A -1.6481
36 V A -0.6611
37 V A 0.0000
38 L A -0.0646
39 G A -0.4223
40 N A 0.0000
41 L A 0.0000
42 E A 0.0000
43 I A 0.0000
44 T A 0.0000
45 Y A 0.3079
46 V A 0.0000
47 Q A -1.8168
48 R A -2.9415
49 N A -2.8264
50 Y A -2.3586
51 D A -2.6162
52 L A 0.0000
53 S A -1.2734
54 F A -1.0685
55 L A 0.0000
56 K A -1.6014
57 T A -1.6841
58 I A 0.0000
59 Q A -1.1250
60 E A 0.0000
61 V A 0.0000
62 A A -0.3793
63 G A 0.0000
64 Y A 0.0000
65 V A 0.0000
66 L A 0.0000
67 I A 0.0000
68 A A 0.0000
69 L A 0.4314
70 N A 0.0000
71 T A -1.7330
72 V A 0.0000
73 E A -2.7279
74 R A -3.3068
75 I A 0.0000
76 P A 0.0000
77 L A 0.0000
78 E A -2.0214
79 N A -1.8817
80 L A 0.0000
81 Q A 0.0000
82 I A 0.0000
83 I A 0.0000
84 R A -0.9386
85 G A 0.0000
86 N A -1.0503
87 M A -0.1134
88 Y A -0.0642
89 Y A 0.0000
90 E A -2.2454
91 N A -1.9561
92 S A -0.8501
93 Y A -0.1101
94 A A 0.0000
95 L A 0.0000
96 A A 0.0000
97 V A 0.0000
98 L A 0.1988
99 S A -0.2049
100 N A 0.0000
101 Y A -0.8006 mutated: YY101A
102 D A -1.6977
103 A A -1.5133
104 N A -2.3687
105 K A -2.4926
106 T A -2.0222
107 G A 0.0000
108 L A 0.0000
109 K A -2.1494
110 E A -2.0895
111 L A -1.2129
112 P A -1.5500
113 M A -1.4511
114 R A -2.4947
115 N A -2.1333
116 L A -1.5260
117 Q A -1.8769
118 E A -1.5006
119 I A -0.4039
120 L A -0.9046
121 H A -0.7934
122 G A -0.2842
123 A A 0.2606
124 V A 0.9891
125 R A 0.2070
126 F A 0.7923
127 S A -0.3100
128 N A -0.8119
129 N A -0.2461
130 P A -0.3744
131 A A -0.4536
132 L A 0.3979
208 C A -0.3195
209 H A -1.6635
210 N A -2.0734
211 Q A -1.9099
212 C A -1.2044
213 A A -0.5832
214 A A -0.3083
215 G A 0.0991
216 C A 0.2111
217 T A -0.1520
218 G A -0.7116
219 P A -1.3462
220 R A -2.5622
221 E A -1.9958
222 S A -1.3671
223 D A -0.9633
224 C A -0.1365
225 L A 0.9802
226 V A 0.0000
227 C A 0.0000
228 R A -1.4926
229 K A -1.4425
230 F A -0.8922
231 R A -1.3954
232 D A -1.5331
233 E A -2.0002
234 A A -1.1062
235 T A -1.4561
236 C A 0.0000
237 K A -1.7600
238 D A -1.7170
239 T A -0.8727
240 C A -0.4816
241 P A 0.0000
242 P A 0.2175
243 L A 0.4557
244 M A 0.9552
245 L A -0.2032
246 Y A 0.0000
247 N A -0.7564
248 P A -0.2725
249 T A -0.2121
250 T A -0.4889
251 Y A -0.3536
252 Q A -1.2424
253 M A -0.2759
254 D A -0.7824
255 V A 1.1978
256 N A 0.0000
257 P A -0.9272
258 E A -2.3268
259 G A -0.9230
260 K A -1.4493
261 Y A -0.8335
262 S A -0.4467
263 F A -0.0828
264 G A 0.1808
265 A A -0.4243
266 T A -0.6499
267 C A 0.0000
268 V A -1.3627
269 K A -2.6820
270 K A -2.5544
271 C A 0.0000
272 P A -1.8829
273 R A -2.8507
274 N A -2.6419
275 Y A -1.9472
276 V A 0.0000
277 V A 0.0000
278 T A -2.1404
279 D A -3.0560
280 H A -2.0139
281 G A -0.7968
282 S A -0.5097
283 C A 0.0000
284 V A -0.3726
285 R A -2.0119
286 A A -0.8734
287 C A -1.3858
288 G A -1.1508
289 A A -1.1861
290 D A -3.0692
291 S A -3.0544
292 Y A -2.1403
293 E A -2.3542
294 M A -2.6183
295 E A -4.2407
296 E A -3.9781
297 D A -3.4638
298 G A -2.6412
299 V A -2.7101
300 R A -3.9019
301 K A -3.3257
302 C A 0.0000
303 K A -3.8527
304 K A -3.8707
305 C A -3.1075
306 E A -3.1325
307 G A -2.2462
308 P A -2.3922
309 C A -2.4844
310 R A -2.8448
311 K A -2.0726
312 V A 0.2496
313 C A 0.0000
314 N A -0.6700
315 G A 0.0000
316 I A 0.0000
317 G A -1.1241
318 I A -1.0480
319 G A -1.9002
320 E A -2.8192
321 F A 0.0000
322 K A -2.7793
323 D A -2.4687
324 S A -0.9912
325 L A 0.8660
326 S A 0.0000
327 I A 0.0000
328 N A -0.6466
329 A A 0.0000
330 T A -0.7819
331 N A -1.1679
332 I A 0.0000
333 K A -2.3188
334 H A -2.5793
335 F A 0.0000
336 K A -3.1894
337 N A -2.8395
338 C A 0.0000
339 T A 0.0000
340 S A -0.7159
341 I A 0.0000
342 S A -0.0478
343 G A -0.6046
344 D A -0.5615
345 L A 0.0000
346 H A 0.0635
347 I A 0.0000
348 L A 0.1436
349 P A -0.4036
350 V A -0.1873
351 A A 0.0000
352 F A -0.9732
353 R A -1.9614
354 G A -1.0775
355 D A -0.4324
356 S A -0.1247
357 F A 1.4100
358 T A 0.1918
359 H A -0.6955
360 T A -0.7064
361 P A -1.2181
362 P A -1.4852
363 L A 0.0000
364 D A -2.5657
365 P A -2.2184
366 Q A -2.1333
367 E A -1.8644
368 L A 0.0000
369 D A -1.2770
370 I A -1.5302
371 L A 0.0000
372 K A -1.4976
373 T A -1.8736
374 V A 0.0000
375 K A -1.6861
376 E A -1.1012
377 I A 0.0000
378 T A -1.2248
379 G A 0.0000
380 F A 0.0000
381 L A 0.0000
382 L A 0.0406
383 I A 0.0000
384 Q A -0.2276
385 A A 0.0000
386 W A 0.0000
387 P A 0.0000
388 E A -3.1990
389 N A -2.9659
390 R A -2.7042
391 T A -1.7253
392 D A -1.2868
393 L A 0.0000
394 H A -0.8571
395 A A 0.0000
396 F A 0.0000
397 E A -1.0727
398 N A -1.2259
399 L A 0.0000
400 E A -1.9118
401 I A -1.4183
402 I A 0.0000
403 R A -1.9509
404 G A 0.0000
405 R A -2.5120
406 T A -1.8037
407 K A -1.9023
408 Q A -1.2629
409 H A -1.6356
410 G A -1.7544
411 Q A -1.5191
412 F A -0.9210
413 S A 0.0000
414 L A 0.0000
415 A A 0.0000
416 V A 0.0000
417 V A -0.0159
418 S A -0.7676
419 L A 0.0000
420 N A -2.5910
421 I A 0.0000
422 T A -1.0739
423 S A 0.0000
424 L A 0.0000
425 G A 0.0000
426 L A 0.0000
427 R A -1.2579
428 S A -1.5156
429 L A 0.0000
430 K A -2.2886
431 E A -2.1513
432 I A 0.0000
433 S A -1.4246
434 D A -1.8820
435 G A 0.0000
436 D A -1.4996
437 V A 0.0000
438 I A -0.3720
439 I A 0.0000
440 S A -0.2253
441 G A -0.6903
442 N A 0.0000
443 K A -2.4583
444 N A -1.9504
445 L A 0.0000
446 C A 0.0000
447 Y A 0.0000
448 A A 0.0000
449 N A -1.7536
450 T A -1.0024
451 I A 0.0000
452 N A -2.0720
453 W A 0.0000
454 K A -3.0512
455 K A -2.9551
456 L A 0.0000
457 F A -2.0913
458 G A -1.3604
459 T A -1.1213
460 S A -1.0954
461 G A -1.2320
462 Q A -1.8227
463 K A -2.6039
464 T A -1.7630
465 K A -1.6894
466 I A -0.2545
467 I A -0.0251
468 S A -0.6430
469 N A -1.5074
470 R A -2.1215
471 G A -2.6348
472 E A -3.3083
473 N A -2.9471
474 S A -2.1654
475 C A 0.0000
476 K A -2.5730
477 A A -1.4191
478 T A -0.9163
479 G A -1.1348
480 Q A -1.1800
481 V A -0.4904
482 C A -0.2895
483 H A -0.9481
484 A A -0.5872
485 L A -1.4475
486 C A 0.0000
487 S A -1.0748
488 P A -0.8602
489 E A -1.1564
490 G A 0.0000
491 C A 0.0000
492 W A 0.0000
493 G A 0.0000
494 P A -1.1632
495 E A -2.4167
496 P A -2.0472
497 R A -3.0593
498 D A 0.0000
499 C A 0.0000
500 V A -0.7113
501 S A -0.9603
502 C A -1.8843
503 R A -2.4282
504 N A -2.5675
505 V A 0.0000
506 S A -2.8916
507 R A -2.7733
508 G A -2.5120
509 R A -3.3572
510 E A -3.2920
511 C A 0.0000
512 V A -2.5196
513 D A -3.0442
514 K A -2.8509
515 C A 0.0000
516 N A -1.4746
517 L A -0.2771
518 L A 0.1527
519 E A -1.7036
520 G A -1.8202
521 E A -2.4546
522 P A -1.9704
523 R A -1.2518
524 E A 0.0000
525 F A 0.0000
526 V A -0.7077
527 E A -1.8148
528 N A -2.0444
529 S A -2.1819
530 E A -2.8437
531 C A 0.0000
532 I A -1.4378
533 Q A -1.8936
534 C A 0.0000
535 H A -1.4024
536 P A -0.8353
537 E A 0.0000
538 C A 0.0000
539 L A 0.3698
540 P A -0.2178
541 Q A 0.0213
542 A A 0.1632
543 M A 0.5873
544 N A -0.1972
545 I A 0.5693
546 T A 0.0000
547 C A 0.0000
548 T A -0.5252
549 G A -1.6362
550 R A -2.6745
551 G A -1.9150
552 P A -1.5595
553 D A -2.3483
554 N A -1.6870
555 C A -0.5435
556 I A 0.6389
557 Q A -0.3909
558 C A -0.4766
559 A A -0.3870
560 H A -1.1587
561 Y A -0.6634
562 I A -0.4491
563 D A 0.0000
564 G A -0.4717
565 P A -0.9673
566 H A -0.9778
567 C A 0.0000
568 V A -0.8416
569 K A -1.7275
570 T A -0.8222
571 C A -0.1187
572 P A 0.2909
573 A A 0.7744
574 G A 0.8187
575 V A 1.0569
576 M A 0.1757
577 G A 0.0000
578 E A -3.0021
579 N A -2.8260
580 N A -2.4640
581 T A -0.9327
582 L A 0.7029
583 V A 0.7667
584 W A 0.9941
585 K A 0.0000
586 Y A 0.0342
587 A A -0.3580
588 D A -1.1068
589 A A -0.6283
590 G A -0.8188
591 H A -0.7405
592 V A -0.2120
593 C A 0.0000
594 H A -0.1814
595 L A 0.8200
596 C A 0.2849
597 H A -0.5789
598 P A -0.5840
599 N A -1.0565
600 C A 0.0000
601 T A 0.4894
602 Y A 1.4209
603 G A 0.7700
604 C A 0.3319
605 T A -0.3287
606 G A -0.4934
607 P A -0.5708
608 G A -0.5730
609 L A -0.2742
610 E A -1.3465
611 G A -0.6340
612 C A 0.3044
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Laboratory of Theory of Biopolymers 2018