Project name: 35yd2no2

Status: done

Started: 2025-08-15 00:28:43
Settings
Chain sequence(s) A: ALPLLDPAAIRSPLMVGCNGKPDSTPLPVDPRSLVKPGVNTNPDAALQFNAYFVDLHNPAAPFVQRLPPRPTTCGQFRASATRGRVNLEERQFFQPMALATSYHFIFLQWGYKERPADFEEQVSKRYGLYPAPFRNPYPLPGEDPNKTNGGSGQLPLGLIQGKDDNGKWTGLIGASCSACHDSRLGTAEEAPFKWGLPNSANDAGLLASDMFRTEPITPNGNLLPLPWSTGRGSSDAIGLISLLPALFDMETLTLAPSLLEYVADAPHAGMTKAPAWWARAFKTRQFWDGSLSSDNVHSEMAFGVANIFRDAAARRGLEDEFEDINNFLISLSPAVYPKPINKELAEKGAVIYHERDLWASGANGDIPKPAGNGSCASCHGVYSPRHAADPRYLPDPRLKGVAAVVTPIETIRTDPRRMRLMADERQRRAWNSGWWAYNNLSPEWTGYPSENIAASLERRVPRAIYNDGGPQYSPLGPNIWEEPTGYIAPPLYGAWATAPYFHNGSVPNLWGVLKPSDRPKLWKRPYTAPGEGGKNAGYDYSFSSYDWQKLGWKYEPVACNNSPSTSPFLPCTHEMATEDIKYSMWDNVAAQYLNLPYQSPPYITDEQIKSRMVYNSYLYGNDNGGHDFTQSLTDEERWALIEYIKTL
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                                          (00:05:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:00)
Show buried residues

Minimal score value
-3.166
Maximal score value
2.6772
Average score
-0.4815
Total score value
-312.0087

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 A A 0.4581
2 L A 0.8782
3 P A 0.0411
4 L A -0.3682
5 L A 0.0000
6 D A -0.5631
7 P A 0.0396
8 A A 0.6584
9 A A 1.1057
10 I A 1.4158
11 R A 0.0000
12 S A 0.0000
13 P A 0.4426
14 L A 0.0000
15 M A 0.5349
16 V A 1.2498
17 G A 0.2904
18 C A 0.0000
19 N A -1.2453
20 G A -1.7315
21 K A -2.2998
22 P A -2.1127
23 D A -2.6916
24 S A -1.5893
25 T A -1.2837
26 P A -0.6741
27 L A -0.1133
28 P A 0.6641
29 V A 0.7390
30 D A 0.0913
31 P A 0.0000
32 R A 0.0000
33 S A 0.1581
34 L A -0.0066
35 V A 0.0000
36 K A -0.9681
37 P A -0.9765
38 G A -0.7965
39 V A -0.6990
40 N A -1.2211
41 T A -0.8439
42 N A -1.5733
43 P A -1.6155
44 D A -2.5392
45 A A 0.0000
46 A A 0.0000
47 L A 0.0000
48 Q A -0.9423
49 F A 0.0000
50 N A -1.3363
51 A A 0.0000
52 Y A -0.2653
53 F A 0.0000
54 V A 0.3875
55 D A -0.4860
56 L A 0.0000
57 H A 0.0000
58 N A -1.6509
59 P A -0.7912
60 A A -0.1873
61 A A -0.1018
62 P A -0.1192
63 F A -0.2345
64 V A -0.5901
65 Q A -1.8017
66 R A -1.7387
67 L A -1.0774
68 P A -1.0761
69 P A -0.9935
70 R A -0.7693
71 P A -0.7840
72 T A -0.3971
73 T A -1.1011
74 C A 0.0000
75 G A -1.8991
76 Q A -1.7497
77 F A 0.0000
78 R A -1.3500
79 A A -1.2981
80 S A 0.0000
81 A A 0.0000
82 T A -1.2471
83 R A -2.0016
84 G A 0.0000
85 R A -1.2851
86 V A -0.3133
87 N A -0.8902
88 L A 0.0000
89 E A -1.0371
90 E A -1.1538
91 R A -1.3532
92 Q A 0.0000
93 F A 0.0000
94 F A 0.0000
95 Q A 0.0000
96 P A 0.0000
97 M A 0.0000
98 A A 0.0000
99 L A 0.1959
100 A A 0.0000
101 T A 0.1458
102 S A 0.0000
103 Y A 0.0000
104 H A 0.6466
105 F A 1.0155
106 I A 0.0000
107 F A 0.0000
108 L A 0.2357
109 Q A 0.2099
110 W A 0.0000
111 G A -1.0868
112 Y A -1.5171
113 K A -2.3780
114 E A -2.5789
115 R A -1.6258
116 P A 0.0000
117 A A -1.2881
118 D A -1.8366
119 F A 0.0000
120 E A -1.9572
121 E A -2.6653
122 Q A 0.0000
123 V A 0.0000
124 S A -1.0160
125 K A -1.0500
126 R A 0.0000
127 Y A 0.0000
128 G A 0.0000
129 L A 0.0000
130 Y A 0.0000
131 P A -0.7895
132 A A -0.4833
133 P A -0.4677
134 F A -0.8175
135 R A -1.9168
136 N A 0.0000
137 P A 0.0000
138 Y A 0.0000
139 P A 0.0000
140 L A -0.2668
141 P A -0.4279
142 G A -1.0470
143 E A -1.8466
144 D A -2.8315
145 P A -2.4865
146 N A -2.8979
147 K A -2.9800
148 T A -2.2214
149 N A -2.3830
150 G A 0.0000
151 G A 0.0000
152 S A -0.7136
153 G A -0.6320
154 Q A -1.0208
155 L A 0.0000
156 P A 0.0000
157 L A 0.0000
158 G A 0.0000
159 L A 0.0000
160 I A 0.0000
161 Q A 0.0000
162 G A 0.0000
163 K A -2.4214
164 D A -2.7248
165 D A -2.8572
166 N A -2.8596
167 G A -2.6438
168 K A -3.1660
169 W A 0.0000
170 T A -1.3193
171 G A -0.5570
172 L A 0.2849
173 I A 0.0000
174 G A 0.0000
175 A A 0.0000
176 S A -0.0445
177 C A 0.1348
178 S A 0.0000
179 A A 0.0000
180 C A 0.1388
181 H A -0.0575
182 D A 0.0000
183 S A 0.0000
184 R A 0.0000
185 L A 0.0000
186 G A 0.0000
187 T A -1.0167
188 A A -1.2639
189 E A -2.4130
190 E A -2.0314
191 A A -1.1840
192 P A -0.8195
193 F A -0.2065
194 K A -0.4356
195 W A 0.0000
196 G A 0.0000
197 L A 0.0000
198 P A 0.0000
199 N A 0.0000
200 S A 0.0000
201 A A 0.0000
202 N A 0.0000
203 D A 0.0000
204 A A -0.0194
205 G A 0.0000
206 L A 0.0000
207 L A 0.0000
208 A A 0.0000
209 S A 0.0000
210 D A 0.0000
211 M A 0.0000
212 F A 0.4714
213 R A -0.3803
214 T A -0.5851
215 E A -1.7923
216 P A -1.2519
217 I A -0.2521
218 T A -0.8337
219 P A -1.3592
220 N A -1.7034
221 G A -1.2786
222 N A -0.9994
223 L A 0.0000
224 L A 0.2234
225 P A 0.0000
226 L A 0.0000
227 P A -0.0195
228 W A 0.0000
229 S A 0.0000
230 T A 0.0000
231 G A -0.0991
232 R A 0.0000
233 G A -0.0224
234 S A -0.0315
235 S A -0.0778
236 D A -0.3239
237 A A -0.0125
238 I A 0.0000
239 G A -0.4492
240 L A 0.0000
241 I A 0.0000
242 S A -0.2228
243 L A 0.0000
244 L A 0.0000
245 P A 0.0000
246 A A 0.0000
247 L A 0.0000
248 F A 0.0000
249 D A 0.0000
250 M A 0.0000
251 E A 0.0000
252 T A 0.0000
253 L A 0.0000
254 T A 0.0000
255 L A 0.2053
256 A A 0.0000
257 P A 0.7495
258 S A 0.0000
259 L A 2.3726
260 L A 2.6772
261 E A 0.0000
262 Y A 0.8015
263 V A -0.0092
264 A A -0.4154
265 D A -1.8446
266 A A -1.3102
267 P A -1.4667
268 H A -1.6726
269 A A 0.0000
270 G A 0.0000
271 M A -0.1291
272 T A -0.0425
273 K A 0.0000
274 A A 0.0591
275 P A 0.0493
276 A A -0.0303
277 W A 0.0000
278 W A 0.0000
279 A A 0.0000
280 R A 0.0000
281 A A 0.0000
282 F A 0.0000
283 K A 0.0000
284 T A 0.0000
285 R A 0.1037
286 Q A 0.0000
287 F A 0.3817
288 W A 0.3234
289 D A 0.0000
290 G A 0.0000
291 S A 0.0000
292 L A 0.0000
293 S A 0.0000
294 S A 0.0000
295 D A 0.0000
296 N A 0.0000
297 V A 0.0000
298 H A 0.0000
299 S A 0.0000
300 E A -0.2598
301 M A 0.0000
302 A A 0.0000
303 F A 0.4063
304 G A 0.0000
305 V A 0.0000
306 A A 0.0000
307 N A 0.0000
308 I A 0.6384
309 F A 1.0116
310 R A 0.0000
311 D A -1.5613
312 A A 0.0000
313 A A -0.7709
314 A A -0.9080
315 R A 0.0000
316 R A -0.9698
317 G A -1.4152
318 L A 0.0000
319 E A -1.6340
320 D A -2.4010
321 E A -1.7699
322 F A 0.0000
323 E A -1.4665
324 D A -1.5522
325 I A 0.0000
326 N A 0.0000
327 N A 0.0000
328 F A 0.0000
329 L A 0.0000
330 I A 0.0000
331 S A 0.2463
332 L A 0.0000
333 S A 0.0000
334 P A 0.0000
335 A A 0.8674
336 V A 1.7260
337 Y A 0.0000
338 P A -0.1353
339 K A -0.5577
340 P A -0.7456
341 I A -0.7926
342 N A -1.8466
343 K A -2.6771
344 E A -3.0827
345 L A -2.0493
346 A A 0.0000
347 E A -2.4803
348 K A -2.3616
349 G A 0.0000
350 A A 0.0000
351 V A -0.5434
352 I A 0.0000
353 Y A 0.0000
354 H A 0.0000
355 E A -1.3430
356 R A -1.0880
357 D A -1.0614
358 L A 0.0000
359 W A -0.9148
360 A A -0.4983
361 S A -0.5333
362 G A -0.8798
363 A A -0.9248
364 N A -1.4489
365 G A -1.6846
366 D A -2.4257
367 I A 0.0000
368 P A -1.5170
369 K A -1.5526
370 P A -0.8045
371 A A -0.6807
372 G A -0.9276
373 N A -1.3481
374 G A 0.0000
375 S A 0.0000
376 C A -0.2692
377 A A 0.0000
378 S A -0.3141
379 C A -0.1183
380 H A 0.0296
381 G A 0.0000
382 V A 0.0000
383 Y A 0.0000
384 S A 0.0000
385 P A -0.5646
386 R A -0.5832
387 H A 0.0000
388 A A 0.0000
389 A A -0.9135
390 D A -1.2228
391 P A -1.6225
392 R A -2.4660
393 Y A -1.5936
394 L A 0.0000
395 P A -1.1256
396 D A -1.0988
397 P A -1.5327
398 R A -1.9094
399 L A 0.0000
400 K A -1.1201
401 G A 0.0000
402 V A 0.0000
403 A A 0.0000
404 A A 0.0000
405 V A 0.0000
406 V A -0.0416
407 T A 0.0000
408 P A -0.7401
409 I A -0.9766
410 E A -2.3205
411 T A 0.0000
412 I A -1.0040
413 R A -1.6053
414 T A 0.0000
415 D A 0.0000
416 P A -1.0027
417 R A -1.1547
418 R A 0.0000
419 M A 0.0000
420 R A -1.5983
421 L A 0.0000
422 M A 0.0000
423 A A -1.7602
424 D A -1.9175
425 E A -3.0259
426 R A -2.3220
427 Q A 0.0000
428 R A 0.0000
429 R A -1.4047
430 A A 0.0000
431 W A 0.0000
432 N A -0.1839
433 S A 0.0000
434 G A 0.0000
435 W A 0.0000
436 W A 0.0000
437 A A 0.0000
438 Y A 0.0000
439 N A 0.0000
440 N A 0.0000
441 L A 0.0000
442 S A 0.0000
443 P A -0.9503
444 E A -1.7660
445 W A -0.6564
446 T A -0.4644
447 G A -0.1453
448 Y A 0.2328
449 P A -0.3722
450 S A -0.8117
451 E A -1.4359
452 N A -1.0126
453 I A 0.4519
454 A A -0.1003
455 A A -0.6928
456 S A 0.0000
457 L A 0.4448
458 E A -1.0316
459 R A -0.1890
460 R A 0.0000
461 V A 1.6691
462 P A 0.8193
463 R A 0.0000
464 A A 0.9727
465 I A 1.0104
466 Y A -0.1663
467 N A 0.0000
468 D A -2.1523
469 G A -1.5988
470 G A -0.5383
471 P A -0.4830
472 Q A -0.3196
473 Y A 0.8535
474 S A 0.0000
475 P A -0.3313
476 L A 0.0964
477 G A 0.0000
478 P A 0.5254
479 N A 0.0000
480 I A 0.2743
481 W A 0.0000
482 E A -2.5829
483 E A -3.0177
484 P A -1.6237
485 T A -1.0384
486 G A 0.0000
487 Y A 0.0000
488 I A 0.0000
489 A A 0.0000
490 P A 0.0473
491 P A 0.0000
492 L A 0.1851
493 Y A 0.0000
494 G A 0.0000
495 A A 0.0000
496 W A 0.0000
497 A A 0.0000
498 T A 0.0373
499 A A 0.0000
500 P A 0.0000
501 Y A 0.2359
502 F A 0.1795
503 H A 0.0000
504 N A 0.0000
505 G A 0.0000
506 S A 0.0000
507 V A 0.0000
508 P A 0.0000
509 N A 0.0000
510 L A 0.0000
511 W A 0.0000
512 G A 0.0000
513 V A 0.0000
514 L A 0.0000
515 K A -1.2941
516 P A -1.0873
517 S A -1.0507
518 D A -1.2104
519 R A 0.0000
520 P A -1.0096
521 K A -1.0620
522 L A 0.0000
523 W A 0.0000
524 K A -0.9998
525 R A 0.0000
526 P A -0.4859
527 Y A 0.1941
528 T A -0.0057
529 A A -0.4247
530 P A -1.1084
531 G A -1.9946
532 E A -2.7263
533 G A -2.3794
534 G A -1.6292
535 K A -1.8053
536 N A -1.4424
537 A A -0.4902
538 G A 0.0000
539 Y A 0.0000
540 D A -0.1505
541 Y A 0.1194
542 S A -0.3885
543 F A -0.0897
544 S A -0.2896
545 S A 0.0000
546 Y A 0.0000
547 D A -0.9681
548 W A -0.9599
549 Q A -1.4474
550 K A -1.3284
551 L A 0.0000
552 G A 0.0000
553 W A 0.0000
554 K A -1.5041
555 Y A -1.2689
556 E A -2.0426
557 P A -1.1019
558 V A -0.3982
559 A A -0.0660
560 C A -0.2931
561 N A -1.0803
562 N A -1.1390
563 S A -0.8361
564 P A -0.6925
565 S A -0.5930
566 T A -0.5399
567 S A -0.8095
568 P A -0.7826
569 F A -0.6372
570 L A 0.0000
571 P A 0.0000
572 C A -0.3417
573 T A -0.4413
574 H A -0.8551
575 E A -1.7773
576 M A -1.1321
577 A A -1.0359
578 T A -1.2295
579 E A -1.6781
580 D A 0.0000
581 I A 0.0000
582 K A -2.0917
583 Y A 0.0000
584 S A -1.1071
585 M A 0.0000
586 W A 0.0000
587 D A -1.0383
588 N A -0.4810
589 V A 0.0000
590 A A 0.0000
591 A A -0.1034
592 Q A -0.5337
593 Y A 0.0320
594 L A 0.1475
595 N A -0.8218
596 L A 0.1395
597 P A -0.0395
598 Y A -0.0002
599 Q A -0.8105
600 S A -0.1892
601 P A 0.0000
602 P A 0.0360
603 Y A 0.8300
604 I A 0.0000
605 T A -1.1170
606 D A -2.6379
607 E A -2.5287
608 Q A -1.5584
609 I A -1.3168
610 K A -1.6857
611 S A -0.9372
612 R A 0.0000
613 M A 0.0000
614 V A 0.0000
615 Y A -0.0618
616 N A 0.0000
617 S A 0.0000
618 Y A 0.1741
619 L A 0.0000
620 Y A -0.2649
621 G A 0.0000
622 N A 0.0000
623 D A -0.8663
624 N A 0.0000
625 G A -0.8600
626 G A 0.0000
627 H A -0.7556
628 D A -1.2358
629 F A 0.0000
630 T A 0.0000
631 Q A -1.6410
632 S A -1.0039
633 L A 0.0000
634 T A -1.3410
635 D A -1.8975
636 E A -2.1710
637 E A -1.5625
638 R A 0.0000
639 W A -0.9264
640 A A 0.0000
641 L A 0.0000
642 I A 0.0000
643 E A -1.1059
644 Y A 0.0000
645 I A 0.0000
646 K A 0.0000
647 T A 0.0000
648 L A 0.0000
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Laboratory of Theory of Biopolymers 2018