Project name: HEM1

Status: done

Started: 2026-02-14 14:49:48
Settings
Chain sequence(s) A: MEFVARQSMNACPFVRSTSTHHLKKLAANSSLAATASHCPVVGPALQQQRYYSQPSKPAQAQTSDIAAGMKKDVTPIPMDSNETAFDYNGMYESDLANKRKDNSYRYFNNINRLAKEFPKAHRQAEDDKVTVWCSNDYLGMGRHPEIIKTMKATMDKYGSGAGGTRNIAGHNHSAINLESELACLNKKEAALVFSSCFIANDAIISLLGQKIKNLVIFSDQSNHASMILGVRNSKAKKHIFKHNNLKDLESQLAQYPKSTPKLIAFESVYSMCGSVAPIEKICDLAQKYGALTFLDEVHAVGMYGPHGQGVAEHLDFDLHLQSGIASPSVVDKHTILDRVDMITGTCGKSFGTVGGYVAGSANLIDWLRSYAPGFIFTTTLPPAIMAGTATSVRIVRADIEARIKQQLNTRYVKDSFENLGIPVIPNPSHIVPVLVGNAADAKKASDMLMNKHRIYVQAINYPTVPVGEERLRITPTPGHGKEICDQLISAVDDVFTELNLPRINKWQSQGGHCGVGDASYVPEPNLWTQSQLSLKNQDLHSNVHNPVIEQIETSSGVRL
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:12:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:42)
Show buried residues

Minimal score value
-4.3902
Maximal score value
2.0849
Average score
-0.7461
Total score value
-417.8438

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 1.0987
2 E A -0.4736
3 F A 1.3127
4 V A 1.5003
5 A A -0.2496
6 R A -1.9159
7 Q A -1.5815
8 S A -1.1604
9 M A -1.7084
10 N A -2.2585
11 A A -1.0273
12 C A -0.4284
13 P A -0.6770
14 F A -0.1312
15 V A -0.8883
16 R A -2.1944
17 S A -0.9743
18 T A -0.8733
19 S A -1.2788
20 T A -1.5873
21 H A -2.2186
22 H A -2.0903
23 L A -1.6488
24 K A -2.7890
25 K A -2.5825
26 L A -1.4313
27 A A -1.2616
28 A A -1.3699
29 N A -1.7203
30 S A -0.7816
31 S A -0.4091
32 L A -0.1348
33 A A 0.2592
34 A A -0.0768
35 T A -0.0881
36 A A 0.2435
37 S A -0.2626
38 H A -0.7104
39 C A 0.0000
40 P A 0.2513
41 V A 1.4100
42 V A 1.0538
43 G A 0.0000
44 P A -0.3730
45 A A -0.1348
46 L A -0.1879
47 Q A -1.9004
48 Q A -2.4458
49 Q A -2.2638
50 R A -1.9564
51 Y A 0.3816
52 Y A 0.9064
53 S A -0.1111
54 Q A -1.2089
55 P A -1.2793
56 S A -1.5601
57 K A -2.2534
58 P A -1.4425
59 A A -1.3411
60 Q A -1.7461
61 A A -1.1930
62 Q A -1.7887
63 T A -1.0740
64 S A -0.8114
65 D A -1.1123
66 I A 1.1707
67 A A 0.1178
68 A A -0.0717
69 G A -0.3826
70 M A -0.4741
71 K A -2.4151
72 K A -2.5507
73 D A -2.1926
74 V A 0.2591
75 T A 0.3654
76 P A 1.0576
77 I A 2.0849
78 P A 0.5318
79 M A 0.5542
80 D A -1.7351
81 S A -2.0979
82 N A -2.6744
83 E A -2.5346
84 T A -1.0445
85 A A 0.0545
86 F A 1.1220
87 D A -0.3969
88 Y A 0.5469
89 N A -1.1673
90 G A -0.9985
91 M A -0.1736
92 Y A -0.5150
93 E A -1.9972
94 S A -1.9456
95 D A -2.7006
96 L A -1.7581
97 A A -2.7520
98 N A -3.8934
99 K A -4.0845
100 R A -4.2832
101 K A -4.3902
102 D A -4.0611
103 N A -3.6429
104 S A -2.1332
105 Y A -1.7381
106 R A -1.1157
107 Y A 1.1171
108 F A 1.5099
109 N A -0.7217
110 N A -1.3170
111 I A -1.1209
112 N A -1.8436
113 R A -1.8284
114 L A -1.6657
115 A A -1.5192
116 K A -2.3790
117 E A -2.0186
118 F A -1.2006
119 P A 0.0000
120 K A -1.6644
121 A A 0.0000
122 H A -2.7637
123 R A -2.6780
124 Q A -2.6342
125 A A -2.5109
126 E A -3.4162
127 D A -3.2993
128 D A -2.7620
129 K A -2.6803
130 V A 0.0000
131 T A 0.0000
132 V A 0.0000
133 W A 0.0000
134 C A -0.2484
135 S A -0.4486
136 N A -0.5713
137 D A 0.0000
138 Y A 0.0000
139 L A 0.0000
140 G A 0.0000
141 M A 0.0000
142 G A -0.4697
143 R A -1.4178
144 H A -1.4109
145 P A -1.7543
146 E A -2.4886
147 I A 0.0000
148 I A -1.4239
149 K A -2.5889
150 T A -1.4548
151 M A -1.4817
152 K A -2.6046
153 A A -1.8461
154 T A 0.0000
155 M A -1.4054
156 D A -2.5656
157 K A -2.1973
158 Y A -0.5397
159 G A -0.9659
160 S A -0.6288
161 G A -0.5412
162 A A -0.3129
163 G A -0.4703
164 G A 0.1738
165 T A 0.5566
166 R A -0.1308
167 N A -0.1729
168 I A 1.4496
169 A A 0.3919
170 G A 0.0000
171 H A -0.6769
172 N A -1.0023
173 H A -1.4737
174 S A -0.7694
175 A A 0.0000
176 I A -1.3593
177 N A -1.4930
178 L A 0.0000
179 E A 0.0000
180 S A 0.0000
181 E A 0.0000
182 L A 0.0000
183 A A 0.0000
184 C A -0.3796
185 L A 0.0000
186 N A 0.0000
187 K A -0.8482
188 K A -1.5287
189 E A -2.0832
190 A A 0.0000
191 A A 0.0000
192 L A 0.0000
193 V A 0.0000
194 F A 0.0000
195 S A 0.4129
196 S A 0.7300
197 C A 0.0000
198 F A 1.4153
199 I A 0.9775
200 A A 0.0000
201 N A 0.0000
202 D A 0.1758
203 A A 0.0000
204 I A 0.0000
205 I A 0.0000
206 S A -1.2177
207 L A 0.0000
208 L A 0.0000
209 G A -2.4228
210 Q A -2.3994
211 K A -1.6688
212 I A -1.3971
213 K A -2.5551
214 N A -2.5590
215 L A 0.0000
216 V A 0.0000
217 I A 0.0000
218 F A 0.0000
219 S A 0.0000
220 D A 0.0000
221 Q A -1.7977
222 S A -1.0355
223 N A 0.0000
224 H A -0.3541
225 A A 0.3084
226 S A 0.0000
227 M A 0.0000
228 I A 0.2251
229 L A 0.0744
230 G A 0.0000
231 V A 0.0000
232 R A -2.6207
233 N A -1.8455
234 S A 0.0000
235 K A -3.2624
236 A A -3.2611
237 K A -3.3321
238 K A -2.7907
239 H A -1.3047
240 I A -0.5848
241 F A 0.0000
242 K A -2.6044
243 H A -1.8345
244 N A -1.5396
245 N A -2.0290
246 L A -1.6127
247 K A -2.2606
248 D A -1.7006
249 L A 0.0000
250 E A -1.3670
251 S A -1.0689
252 Q A -0.8304
253 L A 0.0000
254 A A -1.1095
255 Q A -1.4217
256 Y A -1.0157
257 P A -1.3225
258 K A -2.5045
259 S A -1.1515
260 T A -1.1921
261 P A -0.8818
262 K A 0.0000
263 L A 0.0000
264 I A 0.0000
265 A A 0.0000
266 F A 0.0000
267 E A 0.0000
268 S A 0.0000
269 V A 0.0000
270 Y A 0.0000
271 S A -0.0161
272 M A 0.1462
273 C A 0.1798
274 G A 0.0000
275 S A -0.2529
276 V A -0.1253
277 A A 0.0000
278 P A -0.8150
279 I A 0.0000
280 E A -2.1746
281 K A -2.1903
282 I A 0.0000
283 C A 0.0000
284 D A -2.3910
285 L A 0.0000
286 A A 0.0000
287 Q A -2.5753
288 K A -2.7884
289 Y A -2.0407
290 G A -1.7676
291 A A -0.9349
292 L A -0.0503
293 T A 0.0000
294 F A 0.0000
295 L A 0.0000
296 D A 0.0000
297 E A 0.0000
298 V A 0.2359
299 H A 0.0000
300 A A 0.0000
301 V A 0.0000
302 G A 0.0000
303 M A 0.0000
304 Y A 0.0000
305 G A 0.0000
306 P A 0.0000
307 H A 0.0000
308 G A 0.0000
309 Q A 0.0000
310 G A 0.0000
311 V A 0.0000
312 A A 0.0000
313 E A 0.0000
314 H A 0.0000
315 L A 0.5349
316 D A 0.0000
317 F A 0.0000
318 D A -1.7610
319 L A -0.7410
320 H A 0.0000
321 L A -1.0929
322 Q A -1.6881
323 S A -0.8359
324 G A 0.0000
325 I A 0.0428
326 A A -0.1344
327 S A -0.5123
328 P A -0.3957
329 S A -0.1096
330 V A 0.1763
331 V A 0.5568
332 D A -1.7194
333 K A -2.3106
334 H A -2.1236
335 T A 0.0000
336 I A 0.0000
337 L A 0.0000
338 D A -1.9355
339 R A -1.9198
340 V A 0.0000
341 D A -1.0460
342 M A 0.0000
343 I A 0.0000
344 T A 0.0000
345 G A 0.0000
346 T A 0.0000
347 C A 0.0000
348 G A 0.0104
349 K A -0.3604
350 S A 0.0000
351 F A 0.0000
352 G A -0.2818
353 T A 0.2856
354 V A 0.9408
355 G A 0.0000
356 G A 0.0000
357 Y A 0.0000
358 V A 0.0000
359 A A 0.0000
360 G A 0.0000
361 S A -1.3097
362 A A -1.3334
363 N A -1.3831
364 L A -0.8403
365 I A 0.0000
366 D A -0.6061
367 W A -0.0621
368 L A 0.0000
369 R A -0.2727
370 S A 0.3178
371 Y A 0.9006
372 A A 0.0000
373 P A 0.6406
374 G A 0.5229
375 F A 0.0000
376 I A 1.2239
377 F A 1.9967
378 T A 0.7493
379 T A 0.2647
380 T A 0.0322
381 L A 0.0634
382 P A 0.0532
383 P A 0.0000
384 A A 0.0000
385 I A 0.4476
386 M A 0.0000
387 A A -0.2373
388 G A 0.0000
389 T A 0.0000
390 A A -0.1826
391 T A -0.5723
392 S A 0.0000
393 V A 0.0000
394 R A -0.8061
395 I A -0.6109
396 V A 0.0000
397 R A 0.0000
398 A A -1.2635
399 D A -1.1859
400 I A 0.0000
401 E A -1.6469
402 A A -1.0340
403 R A 0.0000
404 I A 0.0000
405 K A -1.1260
406 Q A 0.0000
407 Q A 0.0000
408 L A 0.3455
409 N A 0.0000
410 T A 0.0000
411 R A -0.4981
412 Y A -0.4358
413 V A 0.0000
414 K A -1.5848
415 D A -2.7086
416 S A -1.8597
417 F A 0.0000
418 E A -2.9007
419 N A -2.3681
420 L A -0.9530
421 G A -1.4395
422 I A 0.0000
423 P A 0.0000
424 V A 0.0000
425 I A 0.0000
426 P A -0.3900
427 N A -0.7216
428 P A 0.0000
429 S A 0.0000
430 H A 0.0000
431 I A 0.0000
432 V A 0.0000
433 P A 0.0000
434 V A 0.0000
435 L A 0.0000
436 V A 0.0000
437 G A -0.6182
438 N A -1.1336
439 A A -1.0693
440 A A -1.6079
441 D A -2.0204
442 A A 0.0000
443 K A -2.0927
444 K A -2.1842
445 A A 0.0000
446 S A -1.6913
447 D A -2.9068
448 M A -2.4023
449 L A 0.0000
450 M A 0.0000
451 N A -2.8966
452 K A -2.9704
453 H A -2.4090
454 R A -2.9260
455 I A 0.0000
456 Y A 0.0000
457 V A 0.0000
458 Q A -1.1534
459 A A -0.9113
460 I A -0.0388
461 N A 0.0000
462 Y A 0.9686
463 P A 0.6311
464 T A 0.3746
465 V A 0.0000
466 P A 0.7769
467 V A 1.5307
468 G A 0.2323
469 E A 0.0269
470 E A 0.0000
471 R A 0.0000
472 L A 0.0000
473 R A 0.0000
474 I A 0.0000
475 T A 0.0000
476 P A 0.0000
477 T A 0.0000
478 P A 0.0000
479 G A -0.6064
480 H A 0.0000
481 G A -1.4581
482 K A -2.6278
483 E A -2.9200
484 I A -1.5202
485 C A 0.0000
486 D A -2.1316
487 Q A -2.0023
488 L A 0.0000
489 I A 0.0000
490 S A -0.9958
491 A A 0.0000
492 V A 0.0000
493 D A -1.0787
494 D A -1.6575
495 V A 0.0000
496 F A 0.0000
497 T A -1.7574
498 E A -2.3887
499 L A -1.7091
500 N A -1.9757
501 L A 0.0000
502 P A -1.1212
503 R A -1.4650
504 I A -1.4317
505 N A -2.5376
506 K A -2.7610
507 W A -2.2926
508 Q A -2.9436
509 S A -2.3401
510 Q A -2.5629
511 G A -2.1197
512 G A -1.8553
513 H A -0.9388
514 C A -0.1174
515 G A -0.1948
516 V A 0.0000
517 G A -1.7346
518 D A -1.0044
519 A A -0.2876
520 S A 0.1769
521 Y A 0.7646
522 V A 1.2734
523 P A -0.3543
524 E A -1.6632
525 P A -1.1736
526 N A -1.1334
527 L A -0.3398
528 W A 0.0000
529 T A -0.8551
530 Q A -1.4184
531 S A -0.8922
532 Q A -1.0019
533 L A 0.0000
534 S A -0.9927
535 L A -1.3933
536 K A -2.4736
537 N A -2.2929
538 Q A -2.5275
539 D A -2.2290
540 L A 0.0000
541 H A -1.4368
542 S A -1.4819
543 N A -0.8416
544 V A 0.0000
545 H A -1.8391
546 N A -1.4545
547 P A 0.0000
548 V A 0.8829
549 I A -0.1741
550 E A -2.0401
551 Q A -2.4350
552 I A -1.8911
553 E A -2.2459
554 T A 0.0000
555 S A 0.0000
556 S A -1.1583
557 G A -0.4559
558 V A -0.1162
559 R A -0.8563
560 L A 0.9323
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Laboratory of Theory of Biopolymers 2018