Project name: blh

Status: done

Started: 2024-12-06 17:16:12
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Chain sequence(s) A: MAEGFEAYHVPQQSRRDKLRVVATQNQQHGLIEPSSTLLPLYDPSSFISSDLLLTSFHNGQKHNLGGCGVKEEQRANLMMGFAAAGGGVVMNNGSSSSSCCSSNSSSVSYLDPESSLHLNQATIQVINNNNSNNMFLYQAQNLREFDQGYNNNNNNDDDNNNSEIMVFKPEPLSLSLSSHNNGVNLQRYGSVVYGDKVGGGGVIYGSSGLNEVSRCTVPMGPFTGYASILKGSRFLKPAQQLLEELCDVGGVCAEKIVADASLMEPIPPPQSSSEDPLGDHGGDQGRKKSRLLTMLDEVYRRYRQYYQQMHAVVTSFEYVSGLSNAAPYASLAIKAMSKHFRCLKNAITDQLQFANKAHFHISNNRKDESPWFGNSDKGPYGQRPGFLEHQPVWRPQRGLPERAVTVLRAWLFEHFLHPYPTDTDKLMLAKQTGLSRSQVSNWFINARVRLWKPMVEEIHLLETRQAPKNPQKEEHCRNKLSDHLSSDNSIVSENPSTSTDKFQEAPYKHTINELPNVPIRTQEQLNLPCTSNQPGGGGVGVSMGGGSASNSVSLTLGLYQNHGIGLAEPFPLNAAQRFGVALDTNNEGYVMSGYESQNRHFGRDVIGGQLLHDFVG
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                                          (00:03:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:51)
Show buried residues

Minimal score value
-4.3439
Maximal score value
3.292
Average score
-0.5742
Total score value
-354.294

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 0.6961
2 A A -0.1601
3 E A -1.5586
4 G A -0.8407
5 F A 0.6108
6 E A -0.9940
7 A A 0.1906
8 Y A 1.1102
9 H A 0.0703
10 V A 1.1069
11 P A -0.4892
12 Q A -1.8798
13 Q A -2.3995
14 S A -2.7144
15 R A -3.9685
16 R A -3.8663
17 D A -3.4734
18 K A -2.6184
19 L A -0.2103
20 R A -0.4592
21 V A 1.9506
22 V A 2.2138
23 A A 0.7042
24 T A -0.4450
25 Q A -2.0024
26 N A -2.9252
27 Q A -3.1023
28 Q A -2.6109
29 H A -1.8679
30 G A -0.2107
31 L A 1.5574
32 I A 1.6926
33 E A -0.7178
34 P A -0.9031
35 S A -0.8074
36 S A -0.0726
37 T A 0.7950
38 L A 2.3246
39 L A 2.6870
40 P A 2.0876
41 L A 2.2255
42 Y A 1.2513
43 D A -0.9990
44 P A -0.9853
45 S A -0.4165
46 S A 0.9878
47 F A 2.7666
48 I A 2.7970
49 S A 0.8032
50 S A -0.3086
51 D A -0.6352
52 L A 1.7357
53 L A 2.5663
54 L A 2.4090
55 T A 1.2113
56 S A 0.8328
57 F A 0.9490
58 H A -0.6603
59 N A -1.8622
60 G A -2.1446
61 Q A -2.8104
62 K A -3.1645
63 H A -2.3654
64 N A -1.4302
65 L A 0.3999
66 G A -0.0755
67 G A -0.1442
68 C A 0.5851
69 G A 0.4467
70 V A 0.5196
71 K A -2.3069
72 E A -3.4762
73 E A -3.9526
74 Q A -3.3133
75 R A -2.9996
76 A A -1.3647
77 N A -0.6482
78 L A 1.7260
79 M A 2.0200
80 M A 2.0058
81 G A 1.2895
82 F A 1.9831
83 A A 0.9277
84 A A 0.3759
85 A A -0.2201
86 G A -0.7991
87 G A -0.5750
88 G A 0.6130
89 V A 2.4633
90 V A 2.7720
91 M A 1.4058
92 N A -1.0932
93 N A -1.9586
94 G A -1.4851
95 S A -0.8657
96 S A -0.5605
97 S A -0.5239
98 S A -0.3333
99 S A 0.1570
100 C A 0.8986
101 C A 0.8972
102 S A 0.0079
103 S A -0.8186
104 N A -1.6079
105 S A -1.1332
106 S A -0.3162
107 S A 0.2982
108 V A 1.7986
109 S A 1.5727
110 Y A 1.9542
111 L A 1.1814
112 D A -1.2061
113 P A -1.7235
114 E A -2.4612
115 S A -1.1177
116 S A -0.0816
117 L A 1.2771
118 H A 0.0074
119 L A 0.5059
120 N A -1.0718
121 Q A -1.2848
122 A A -0.2021
123 T A 0.8207
124 I A 1.7330
125 Q A 0.4757
126 V A 1.9418
127 I A 1.8188
128 N A -0.8378
129 N A -2.0133
130 N A -2.3787
131 N A -2.6925
132 S A -1.9095
133 N A -1.7110
134 N A -0.2697
135 M A 1.6301
136 F A 2.4806
137 L A 2.6725
138 Y A 1.8279
139 Q A -0.2126
140 A A -0.5912
141 Q A -1.8162
142 N A -2.0505
143 L A -0.5029
144 R A -2.2634
145 E A -2.1317
146 F A -0.4127
147 D A -2.0575
148 Q A -1.8266
149 G A -1.1905
150 Y A -0.3657
151 N A -1.9545
152 N A -2.5533
153 N A -3.1770
154 N A -3.2841
155 N A -3.1819
156 N A -3.4273
157 D A -3.9198
158 D A -4.0954
159 D A -3.9421
160 N A -3.4795
161 N A -2.9502
162 N A -2.7048
163 S A -1.5669
164 E A -1.0589
165 I A 2.0221
166 M A 2.7848
167 V A 3.2920
168 F A 1.9709
169 K A -0.8122
170 P A -1.3440
171 E A -1.8741
172 P A -0.4995
173 L A 1.1869
174 S A 1.0914
175 L A 2.1256
176 S A 1.3297
177 L A 1.6025
178 S A 0.3233
179 S A -0.8610
180 H A -1.9392
181 N A -2.4449
182 N A -2.0645
183 G A -0.8229
184 V A 0.7508
185 N A -0.2859
186 L A 0.4444
187 Q A -1.2555
188 R A -1.7298
189 Y A 0.2418
190 G A -0.1610
191 S A 0.9255
192 V A 2.8516
193 V A 3.1244
194 Y A 1.9920
195 G A -0.4695
196 D A -2.1759
197 K A -1.7789
198 V A 0.1279
199 G A -0.3080
200 G A -0.6773
201 G A -0.6268
202 G A 0.6805
203 V A 2.6672
204 I A 3.2831
205 Y A 2.3452
206 G A 0.6207
207 S A -0.1772
208 S A -0.1962
209 G A -0.4079
210 L A 0.3983
211 N A -1.0646
212 E A -1.5943
213 V A 0.1894
214 S A -0.7440
215 R A -1.1403
216 C A 0.4447
217 T A 0.5818
218 V A 1.7523
219 P A 0.8747
220 M A 1.1967
221 G A 0.5120
222 P A 0.7093
223 F A 2.0821
224 T A 1.3969
225 G A 1.3196
226 Y A 2.1828
227 A A 1.0873
228 S A 0.5443
229 I A 1.8126
230 L A 1.0948
231 K A -0.8986
232 G A -0.2487
233 S A -0.2550
234 R A -1.1098
235 F A 0.5438
236 L A 0.1093
237 K A -1.6947
238 P A -0.8022
239 A A -0.6022
240 Q A -1.4919
241 Q A -1.9625
242 L A -0.4531
243 L A -0.4202
244 E A -2.5126
245 E A -2.0427
246 L A 0.4708
247 C A -0.7074
248 D A -1.5564
249 V A 0.7510
250 G A 0.4059
251 G A 0.0464
252 V A 1.6158
253 C A 0.4617
254 A A -0.6858
255 E A -1.8434
256 K A -1.6855
257 I A -0.2739
258 V A 0.9298
259 A A 0.2004
260 D A -0.6085
261 A A -0.5160
262 S A -0.9857
263 L A -0.3801
264 M A 0.0000
265 E A -1.3299
266 P A -0.4531
267 I A 1.1941
268 P A 0.0072
269 P A -0.3751
270 P A -0.8009
271 Q A -1.6197
272 S A -1.3491
273 S A -1.2252
274 S A -1.8413
275 E A -2.7298
276 D A -2.4632
277 P A -1.1190
278 L A -0.0725
279 G A -1.3001
280 D A -2.2884
281 H A -2.3498
282 G A -2.4087
283 G A -2.7298
284 D A -3.4229
285 Q A -3.0789
286 G A -2.9794
287 R A -3.9886
288 K A -3.5512
289 K A -2.6340
290 S A -2.2067
291 R A -2.8712
292 L A 0.0000
293 L A -0.8045
294 T A -1.3035
295 M A -1.1535
296 L A 0.0000
297 D A -3.0320
298 E A -2.9722
299 V A 0.0000
300 Y A 0.0000
301 R A -4.2078
302 R A -4.0154
303 Y A -2.7661
304 R A -3.2656
305 Q A -3.4226
306 Y A -2.0264
307 Y A -1.4452
308 Q A -2.5636
309 Q A -2.1026
310 M A 0.0000
311 H A -1.3346
312 A A -0.7967
313 V A -0.1251
314 V A -0.1525
315 T A 0.1552
316 S A 0.8230
317 F A 1.2726
318 E A 0.3640
319 Y A 1.8555
320 V A 2.3379
321 S A 0.9591
322 G A 0.5918
323 L A 1.0257
324 S A -0.0951
325 N A -0.7869
326 A A 0.0000
327 A A -0.0081
328 P A 0.1287
329 Y A 0.9681
330 A A 0.0000
331 S A -0.0970
332 L A 0.0325
333 A A 0.1873
334 I A -0.2552
335 K A -1.6928
336 A A -0.8084
337 M A -0.3183
338 S A -0.5297
339 K A -1.0674
340 H A -1.0277
341 F A 0.0000
342 R A -0.5559
343 C A 0.0019
344 L A 0.0178
345 K A -0.8476
346 N A -1.2184
347 A A -0.7596
348 I A 0.0000
349 T A -0.7386
350 D A -1.4110
351 Q A -1.3145
352 L A -1.1575
353 Q A -1.2752
354 F A 0.0298
355 A A 0.0000
356 N A -1.4633
357 K A -1.5683
358 A A -0.3081
359 H A -0.2176
360 F A 0.8272
361 H A -0.1297
362 I A 1.1650
363 S A -0.4142
364 N A -2.0832
365 N A -3.1778
366 R A -4.0481
367 K A -4.3439
368 D A -4.1118
369 E A -3.1918
370 S A -1.3571
371 P A 0.1785
372 W A 1.8588
373 F A 1.9268
374 G A -0.1529
375 N A -1.8031
376 S A -2.2612
377 D A -3.2562
378 K A -3.0460
379 G A -1.6061
380 P A -0.6482
381 Y A 0.5972
382 G A -0.8775
383 Q A -2.0849
384 R A -2.7477
385 P A -1.3624
386 G A 0.4165
387 F A 1.9542
388 L A 0.9971
389 E A -1.2242
390 H A -2.0121
391 Q A -1.4890
392 P A -0.0870
393 V A 1.2487
394 W A 0.7367
395 R A -1.5718
396 P A -1.8654
397 Q A -2.7328
398 R A -2.9301
399 G A -1.9241
400 L A -1.2718
401 P A -1.9233
402 E A -2.6659
403 R A -2.7515
404 A A 0.0000
405 V A -1.1323
406 T A -1.2580
407 V A -0.8316
408 L A 0.0000
409 R A -0.6540
410 A A -0.3526
411 W A 0.0000
412 L A 0.0000
413 F A 0.4097
414 E A -1.2068
415 H A -0.3114
416 F A 0.8120
417 L A 1.3071
418 H A -0.0217
419 P A 0.0000
420 Y A 0.6102
421 P A 0.0000
422 T A -0.8731
423 D A -2.0920
424 T A -1.1188
425 D A -1.0924
426 K A -1.7752
427 L A -1.1704
428 M A -0.8435
429 L A 0.0000
430 A A 0.0000
431 K A -2.3578
432 Q A -1.9235
433 T A 0.0000
434 G A -1.7420
435 L A -1.3087
436 S A -1.7426
437 R A -2.8779
438 S A -1.8154
439 Q A -1.6664
440 V A 0.0000
441 S A -1.1776
442 N A -1.2839
443 W A -0.5568
444 F A 0.0000
445 I A 1.4170
446 N A 0.1282
447 A A 0.0000
448 R A 0.5181
449 V A 0.8525
450 R A -0.9427
451 L A -0.3404
452 W A -0.2350
453 K A -1.2608
454 P A -1.3171
455 M A -0.9666
456 V A -0.6855
457 E A -2.4021
458 E A -2.1679
459 I A -0.8387
460 H A -1.7728
461 L A -1.3011
462 L A -1.2541
463 E A -2.4785
464 T A -1.9775
465 R A -2.7869
466 Q A -2.6758
467 A A -2.1350
468 P A -2.1257
469 K A -3.0704
470 N A -2.8427
471 P A -2.6872
472 Q A -3.4521
473 K A -3.9970
474 E A -4.0174
475 E A -3.8681
476 H A -2.8366
477 C A -1.8662
478 R A -2.7701
479 N A -2.6517
480 K A -2.2110
481 L A -0.4684
482 S A -1.1265
483 D A -1.9267
484 H A -1.0189
485 L A 0.4870
486 S A -0.1474
487 S A -1.1874
488 D A -2.6007
489 N A -1.8788
490 S A 0.0548
491 I A 2.4702
492 V A 2.2250
493 S A -0.2888
494 E A -2.2167
495 N A -2.3649
496 P A -1.4559
497 S A -0.6881
498 T A -0.3645
499 S A -0.7048
500 T A -1.3538
501 D A -2.3131
502 K A -1.8300
503 F A -0.3546
504 Q A -1.6261
505 E A -2.1112
506 A A -0.9733
507 P A -0.2928
508 Y A 0.1938
509 K A -1.6103
510 H A -1.2380
511 T A -0.3099
512 I A 0.6829
513 N A -0.8412
514 E A -1.2630
515 L A -0.0757
516 P A -0.1273
517 N A -0.2802
518 V A 1.3791
519 P A 0.9560
520 I A 1.3375
521 R A -1.2576
522 T A -1.7036
523 Q A -2.8016
524 E A -2.7031
525 Q A -1.8740
526 L A 0.2593
527 N A -0.0269
528 L A 1.2266
529 P A 0.6818
530 C A 0.8638
531 T A -0.1472
532 S A -0.9190
533 N A -2.0182
534 Q A -2.1432
535 P A -1.5243
536 G A -1.2687
537 G A -1.2571
538 G A -0.7246
539 G A -0.1549
540 V A 1.5567
541 G A 1.1875
542 V A 2.0608
543 S A 1.1270
544 M A 1.0242
545 G A -0.3857
546 G A -0.7801
547 G A -0.9006
548 S A -0.6001
549 A A -0.5715
550 S A -0.8917
551 N A -1.0492
552 S A 0.0803
553 V A 1.6176
554 S A 1.3719
555 L A 2.1622
556 T A 1.6191
557 L A 2.1291
558 G A 1.5417
559 L A 2.0851
560 Y A 1.2763
561 Q A -1.1866
562 N A -2.2286
563 H A -1.7935
564 G A -0.6382
565 I A 1.6954
566 G A 1.4225
567 L A 1.4310
568 A A -0.2440
569 E A -1.2222
570 P A -0.0783
571 F A 1.5453
572 P A 1.2490
573 L A 1.1623
574 N A -0.8078
575 A A -0.6781
576 A A -0.4623
577 Q A -1.4454
578 R A -1.4944
579 F A 1.0177
580 G A 0.8072
581 V A 1.9261
582 A A 1.1277
583 L A 0.9468
584 D A -1.3202
585 T A -1.4006
586 N A -2.5694
587 N A -2.9526
588 E A -2.4498
589 G A -0.4389
590 Y A 1.6583
591 V A 2.5597
592 M A 1.9925
593 S A 0.6889
594 G A -0.0779
595 Y A -0.0600
596 E A -1.8602
597 S A -1.9862
598 Q A -2.8102
599 N A -2.9848
600 R A -2.8384
601 H A -1.2760
602 F A 0.2370
603 G A -0.9848
604 R A -2.1960
605 D A -1.5146
606 V A 1.3852
607 I A 2.1047
608 G A 0.4113
609 G A -0.4941
610 Q A -0.4440
611 L A 1.5331
612 L A 1.3370
613 H A -0.3985
614 D A -0.5412
615 F A 1.4802
616 V A 2.0640
617 G A 0.6459
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Laboratory of Theory of Biopolymers 2018