Project name: seq1

Status: done

Started: 2024-04-25 20:18:16
Settings
Chain sequence(s) A: HHHHHHSLFLIESEPSTGASVSKNLTEIILIFSNDINKVSQLALTDLITDSDIQGIDYNIEGNKVIINNFSLEPTCNYRLSYEVIDIYDNHLQGYIEFLVGGGGSGGGGSANLNGTLMQYFEWYMPNDGQHWKRLQNDSAYLAEHGITAVWIPPAYKTSQADVGYGAYDLYDLGEFHQKGTVRTKYGTKGELQSAIKSLHSRDINVYGDVVINHKGGADATEDVTAVEVDPADRNRVISGEHRIKAWTHFHFPGRGSTYSDFKWHWYHFDGTDWDESRKLNRIYKFQGKAWDWEVSNENGNYDYLMYADIDYDHPDVAAEIKRWGTWYANELQLDGFRLDAVKHIKFSFLRDWVNHVREKTGKEMFTVAEYWQNDLGALENYLNKTNFHSVFDVPLHYQFHAASTQGGGYDMRKLLNSTVVSKHPLKAVTFVDNHDTQPGQSLESTVQTWFKPLAYAFILTRESGYPQVFYGDMYGTKGDSQREIPALKHKIEPILKARKQYAYGAQHDYFDHHDIVGWTREGDSSVANSGLAALITDGPGGAKRMYVGRQNAGETWHDITGNRSEPVVINSEGWGEFHVNGGSVSIYVQR
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                                          (00:04:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:58)
Show buried residues

Minimal score value
-4.0096
Maximal score value
1.7923
Average score
-0.7869
Total score value
-465.0328

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 H A -2.0508
2 H A -2.6978
3 H A -2.8589
4 H A -2.7938
5 H A -2.7823
6 H A -2.3798
7 S A -1.0417
8 L A 0.0000
9 F A 0.5382
10 L A 0.3194
11 I A -0.5727
12 E A -1.7885
13 S A 0.0000
14 E A -2.1168
15 P A -1.4180
16 S A -1.3093
17 T A -0.8989
18 G A -0.5752
19 A A -0.6363
20 S A -0.3609
21 V A -0.5578
22 S A -1.3197
23 K A -2.3766
24 N A -2.4128
25 L A -1.5932
26 T A -1.6452
27 E A -2.0179
28 I A 0.0000
29 I A -0.8952
30 L A 0.0000
31 I A -0.9311
32 F A 0.0000
33 S A -0.4018
34 N A 0.0000
35 D A -1.9891
36 I A 0.0000
37 N A -2.2335
38 K A -2.7656
39 V A 0.0000
40 S A -1.0885
41 Q A -1.4250
42 L A -0.5498
43 A A -0.7882
44 L A 0.0000
45 T A -1.4334
46 D A -0.9385
47 L A 0.1391
48 I A 1.4657
49 T A -0.1717
50 D A -1.6605
51 S A -1.5646
52 D A -2.4063
53 I A -1.2662
54 Q A -1.7338
55 G A -1.4742
56 I A -1.5157
57 D A -2.3155
58 Y A -1.0883
59 N A -1.8431
60 I A -1.9271
61 E A -2.9180
62 G A -2.1475
63 N A -2.0494
64 K A -1.8987
65 V A 0.0000
66 I A -1.0915
67 I A 0.0000
68 N A -2.2750
69 N A -2.2742
70 F A 0.0000
71 S A -1.8273
72 L A 0.0000
73 E A -2.6564
74 P A -1.7147
75 T A -0.5881
76 C A 0.0000
77 N A 0.1883
78 Y A 0.0000
79 R A -0.9284
80 L A 0.0000
81 S A -0.2496
82 Y A 0.0000
83 E A -1.3352
84 V A 0.0000
85 I A 0.0000
86 D A 0.0000
87 I A 0.0801
88 Y A 0.3886
89 D A -1.5788
90 N A -1.2983
91 H A -1.6964
92 L A -1.1364
93 Q A -1.2270
94 G A 0.0192
95 Y A 0.6050
96 I A 0.0000
97 E A -0.8219
98 F A 0.0000
99 L A 0.3933
100 V A 0.0000
101 G A -0.6384
102 G A -0.7795
103 G A -1.1591
104 G A -0.7693
105 S A -0.8096
106 G A -1.0681
107 G A -0.8265
108 G A -1.2457
109 G A -1.1966
110 S A -0.8903
111 A A -0.6157
112 N A -0.8875
113 L A 0.5583
114 N A -0.3375
115 G A -0.2131
116 T A 0.0000
117 L A 0.0000
118 M A 0.0000
119 Q A 0.0000
120 Y A 0.0000
121 F A 0.0000
122 E A 0.0000
123 W A 0.0000
124 Y A -0.6418
125 M A 0.0000
126 P A -1.4217
127 N A -2.3515
128 D A -2.6782
129 G A 0.0000
130 Q A -2.1727
131 H A 0.0000
132 W A 0.0000
133 K A -2.1390
134 R A -2.4232
135 L A 0.0000
136 Q A -1.6558
137 N A -2.0385
138 D A -1.3417
139 S A 0.0000
140 A A -0.8496
141 Y A 0.0435
142 L A 0.0000
143 A A -1.2461
144 E A -1.9106
145 H A -1.3331
146 G A 0.0000
147 I A 0.0000
148 T A -1.2193
149 A A 0.0000
150 V A 0.0000
151 W A 0.0000
152 I A 0.0000
153 P A 0.0000
154 P A 0.0000
155 A A 0.0000
156 Y A 0.0000
157 K A 0.0000
158 T A 0.0000
159 S A -0.8898
160 Q A -1.6066
161 A A -0.8708
162 D A -0.5580
163 V A 0.0576
164 G A 0.0000
165 Y A 0.3428
166 G A 0.0000
167 A A 0.0000
168 Y A 0.0000
169 D A 0.0000
170 L A 0.0000
171 Y A 0.0000
172 D A 0.0000
173 L A 0.0000
174 G A 0.0000
175 E A -0.7864
176 F A -0.5355
177 H A -1.1201
178 Q A -1.1526
179 K A -1.1589
180 G A -1.1121
181 T A -0.9226
182 V A -0.1911
183 R A -1.1262
184 T A 0.0000
185 K A -1.4967
186 Y A 0.0000
187 G A 0.0000
188 T A -0.7584
189 K A -1.0901
190 G A -0.9733
191 E A -1.1351
192 L A 0.0000
193 Q A -1.0684
194 S A -0.9231
195 A A 0.0000
196 I A 0.0000
197 K A -0.8974
198 S A -1.1433
199 L A 0.0000
200 H A -1.6600
201 S A -1.3798
202 R A -2.4928
203 D A -2.8435
204 I A 0.0000
205 N A -1.4681
206 V A 0.0000
207 Y A 0.0000
208 G A 0.0000
209 D A 0.0000
210 V A 0.0000
211 V A 0.0000
212 I A 0.0000
213 N A 0.0000
214 H A 0.0000
215 K A 0.0000
216 G A 0.0000
217 G A -0.3806
218 A A 0.0000
219 D A -0.8407
220 A A -0.4699
221 T A -0.6759
222 E A -1.1304
223 D A -1.6405
224 V A 0.0000
225 T A -2.1823
226 A A 0.0000
227 V A 0.0000
228 E A -0.5964
229 V A 0.0000
230 D A -1.0350
231 P A -1.2954
232 A A -1.2380
233 D A -2.0062
234 R A 0.0000
235 N A -1.0675
236 R A -1.2612
237 V A 0.6488
238 I A 1.7923
239 S A 0.1561
240 G A -1.0369
241 E A -2.9686
242 H A -3.0084
243 R A -3.1663
244 I A 0.0000
245 K A -1.9370
246 A A 0.0000
247 W A -0.1889
248 T A 0.0000
249 H A -0.7592
250 F A 0.0000
251 H A -1.5780
252 F A 0.0000
253 P A -1.0299
254 G A -1.0372
255 R A 0.0000
256 G A -0.9148
257 S A -1.2921
258 T A -0.5141
259 Y A -0.2806
260 S A -1.3245
261 D A -2.3291
262 F A 0.0000
263 K A -2.4877
264 W A 0.0000
265 H A -0.4765
266 W A 0.0000
267 Y A 0.8077
268 H A 0.0000
269 F A 0.0000
270 D A -0.5682
271 G A 0.0000
272 T A 0.0000
273 D A -0.6131
274 W A -1.0952
275 D A 0.0000
276 E A -1.8033
277 S A -1.9550
278 R A -2.4858
279 K A -2.8109
280 L A -1.9471
281 N A -2.1880
282 R A -2.0963
283 I A 0.0000
284 Y A 0.0000
285 K A -0.6439
286 F A 0.0000
287 Q A -1.6364
288 G A -0.8002
289 K A -0.6264
290 A A -0.2208
291 W A 0.0613
292 D A -0.5002
293 W A 0.2205
294 E A -1.0806
295 V A 0.0000
296 S A 0.0000
297 N A -2.3406
298 E A -2.6593
299 N A -2.0809
300 G A -1.9521
301 N A 0.0000
302 Y A -0.5461
303 D A 0.0000
304 Y A 0.0000
305 L A 0.6698
306 M A 0.5482
307 Y A 0.4340
308 A A 0.0000
309 D A 0.0000
310 I A 0.0000
311 D A -1.0415
312 Y A 0.0000
313 D A -2.3828
314 H A -1.6608
315 P A -1.6568
316 D A -2.1988
317 V A 0.0000
318 A A -1.5298
319 A A -1.3816
320 E A 0.0000
321 I A 0.0000
322 K A -1.7013
323 R A -2.0351
324 W A 0.0000
325 G A 0.0000
326 T A -1.7236
327 W A -1.1285
328 Y A 0.0000
329 A A 0.0000
330 N A -1.8123
331 E A -1.6774
332 L A 0.0000
333 Q A -1.4193
334 L A 0.0000
335 D A -0.9934
336 G A 0.0000
337 F A 0.0000
338 R A 0.0000
339 L A 0.0000
340 D A -0.1777
341 A A 0.0000
342 V A 0.0000
343 K A -0.7233
344 H A 0.0000
345 I A 0.0000
346 K A -1.0409
347 F A 0.0000
348 S A -1.1570
349 F A 0.0000
350 L A 0.0000
351 R A -1.3100
352 D A -1.7304
353 W A 0.0000
354 V A 0.0000
355 N A -1.9227
356 H A -2.3711
357 V A 0.0000
358 R A -3.0009
359 E A -3.5849
360 K A -3.3786
361 T A -2.4904
362 G A -2.5815
363 K A -2.7894
364 E A -2.6938
365 M A 0.0000
366 F A -0.0941
367 T A 0.0000
368 V A 0.0000
369 A A 0.0000
370 E A 0.0000
371 Y A 0.0000
372 W A 0.0000
373 Q A -1.4782
374 N A -2.2148
375 D A -2.5433
376 L A -1.8301
377 G A -1.3679
378 A A -1.7967
379 L A 0.0000
380 E A -1.8274
381 N A -1.8785
382 Y A 0.0000
383 L A 0.0000
384 N A -1.9307
385 K A -1.7676
386 T A 0.0000
387 N A -0.7002
388 F A 1.0616
389 H A 0.0000
390 S A 0.0000
391 V A 0.0000
392 F A 0.0000
393 D A 0.0000
394 V A 0.0000
395 P A 0.0000
396 L A 0.0000
397 H A 0.0000
398 Y A -0.2362
399 Q A -0.9443
400 F A 0.0000
401 H A -0.6920
402 A A -0.7759
403 A A 0.0000
404 S A 0.0000
405 T A -1.0023
406 Q A -1.6891
407 G A -1.2037
408 G A -1.4035
409 G A -1.5230
410 Y A 0.0000
411 D A -2.8035
412 M A 0.0000
413 R A -3.2892
414 K A -3.2769
415 L A 0.0000
416 L A -1.4432
417 N A -2.3164
418 S A -1.8044
419 T A 0.0000
420 V A 0.0000
421 V A 0.0000
422 S A -1.2191
423 K A -1.9595
424 H A -0.8141
425 P A -0.2959
426 L A 0.8536
427 K A 0.3878
428 A A 0.0000
429 V A 0.0000
430 T A 0.0000
431 F A 0.0000
432 V A 0.0000
433 D A 0.0000
434 N A 0.0000
435 H A 0.0000
436 D A 0.0000
437 T A 0.0000
438 Q A 0.0000
439 P A 0.0000
440 G A -1.6853
441 Q A -0.6777
442 S A -0.4082
443 L A -0.0533
444 E A -0.9048
445 S A 0.0000
446 T A -0.7405
447 V A 0.0000
448 Q A -0.8818
449 T A -0.3251
450 W A 0.0148
451 F A 0.0000
452 K A 0.0000
453 P A 0.0000
454 L A 0.0000
455 A A 0.0000
456 Y A 0.0000
457 A A 0.0000
458 F A 0.0000
459 I A 0.0000
460 L A 0.0000
461 T A 0.0000
462 R A 0.0000
463 E A -1.7512
464 S A -0.9100
465 G A -0.0991
466 Y A 0.2021
467 P A 0.0000
468 Q A 0.0000
469 V A 0.0000
470 F A 0.0000
471 Y A 0.0000
472 G A 0.0000
473 D A 0.0000
474 M A 0.0000
475 Y A -0.2628
476 G A -0.7983
477 T A -1.7875
478 K A -2.8846
479 G A 0.0000
480 D A -3.1752
481 S A -3.0525
482 Q A -3.3168
483 R A -3.8677
484 E A -4.0096
485 I A 0.0000
486 P A -1.1247
487 A A -0.7432
488 L A 0.0000
489 K A -1.9431
490 H A -2.1886
491 K A -2.1782
492 I A 0.0000
493 E A -2.3213
494 P A -1.4556
495 I A 0.0000
496 L A 0.0000
497 K A -1.7597
498 A A 0.0000
499 R A 0.0000
500 K A -1.1711
501 Q A -0.9264
502 Y A 0.0000
503 A A 0.0000
504 Y A 0.0000
505 G A -0.9950
506 A A -0.7490
507 Q A -1.1758
508 H A -1.0179
509 D A -1.6413
510 Y A -1.4606
511 F A -2.1619
512 D A -2.8772
513 H A -2.5654
514 H A -2.9410
515 D A -2.2097
516 I A -1.3509
517 V A 0.0000
518 G A 0.0000
519 W A 0.0000
520 T A 0.0000
521 R A 0.0000
522 E A -1.1050
523 G A -1.1411
524 D A -1.5353
525 S A -0.8780
526 S A -0.8229
527 V A -0.3614
528 A A -0.7172
529 N A -1.3884
530 S A 0.0000
531 G A 0.0000
532 L A 0.0000
533 A A 0.0000
534 A A 0.0000
535 L A 0.0000
536 I A 0.0000
537 T A 0.0000
538 D A 0.0000
539 G A -1.0820
540 P A -0.8147
541 G A -0.9507
542 G A -0.6797
543 A A -1.1686
544 K A -1.7767
545 R A -2.2022
546 M A 0.0000
547 Y A -1.0536
548 V A 0.0000
549 G A 0.0000
550 R A -3.1242
551 Q A -2.6942
552 N A 0.0000
553 A A -1.8529
554 G A -1.3626
555 E A -1.0735
556 T A -0.4204
557 W A 0.0000
558 H A -1.2098
559 D A -1.3510
560 I A -0.6780
561 T A -1.0687
562 G A -1.3988
563 N A -1.6674
564 R A -1.7979
565 S A -1.4693
566 E A -1.4783
567 P A -1.0552
568 V A 0.0000
569 V A 0.8181
570 I A 0.0000
571 N A -1.4159
572 S A -1.8638
573 E A -2.7633
574 G A 0.0000
575 W A -1.1174
576 G A 0.0000
577 E A -2.2413
578 F A 0.0000
579 H A -1.5669
580 V A 0.0000
581 N A -1.2752
582 G A -0.9838
583 G A -0.6287
584 S A -0.6107
585 V A 0.0000
586 S A 0.0000
587 I A 0.0000
588 Y A 0.0000
589 V A 0.0000
590 Q A -1.3580
591 R A -2.3320
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Laboratory of Theory of Biopolymers 2018