Project name: 7905ccee1d7a2fc

Status: done

Started: 2024-12-26 07:50:25
Settings
Chain sequence(s) P: GCGELVWVGEPLTLRTAETITGKYGVWMRDPKPTYPYTQETTWRIDTVGTDVRQVFEYDLISQFMQGYPSKVHILPRPLESTGAVVYSGSLYFQGAESRTVIRYELNTETVKAEKEIPGAGYHGQFPYSWGGYTDIDLAVDEAGLWVIYSTDEAKGAIVLSKLNPENLELEQTWETNIRKQSVANAFIICGTLYTVSSYTSADATVNFAYDTGTGISKTLTIPFKNRYKYSSMIDYNPLEKKLFAWDNLNMVTYDFKLS
input PDB
Selected Chain(s) P
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 P 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                                          (00:02:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:13)
Show buried residues

Minimal score value
-3.9619
Maximal score value
1.4499
Average score
-0.6196
Total score value
-160.4665

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
244 G P -0.1254
245 C P 0.2204
246 G P -0.5954
247 E P -1.0004
248 L P 0.0000
249 V P 0.3403
250 W P 0.5097
251 V P -0.5647
252 G P -1.4751
253 E P -2.0678
254 P P -0.8039
255 L P 0.6840
256 T P 0.3033
257 L P -0.1288
258 R P -1.8397
259 T P -1.4905
260 A P -1.3972
261 E P -2.3272
262 T P -0.6987
263 I P -0.4670
264 T P -0.9061
265 G P -1.4787
266 K P -1.1320
267 Y P -0.3369
268 G P 0.0000
269 V P 0.0000
270 W P -0.5562
271 M P 0.0000
272 R P -2.3572
273 D P -1.7321
274 P P -1.2680
275 K P -0.6744
276 P P -0.1483
277 T P 0.4693
278 Y P 1.4452
279 P P 0.8570
280 Y P 0.9854
281 T P 0.0255
282 Q P -1.0408
283 E P -1.5582
284 T P 0.0000
285 T P 0.0000
286 W P 0.0000
287 R P -0.4884
288 I P 0.0000
289 D P -0.6693
290 T P -0.0083
291 V P 1.2743
292 G P 0.0447
293 T P -0.7344
294 D P -1.9321
295 V P -0.5583
296 R P -0.2958
297 Q P 0.4099
298 V P 0.0000
299 F P 0.1980
300 E P -0.6403
301 Y P 0.0000
302 D P -0.8726
303 L P 0.0407
304 I P 0.7379
305 S P 0.1151
306 Q P -0.3368
307 F P 1.3859
308 M P 0.5084
309 Q P 0.2787
310 G P 0.1957
311 Y P 0.5975
312 P P -0.0414
313 S P -0.5312
314 K P -0.7539
315 V P 0.7252
316 H P 0.0000
317 I P 1.1829
318 L P 0.0000
319 P P -0.5471
320 R P -1.3624
321 P P -1.7288
322 L P 0.0000
323 E P -1.6632
324 S P -0.8534
325 T P 0.0000
326 G P -0.2343
327 A P 0.0000
328 V P 0.2390
329 V P 0.0522
330 Y P -0.0645
331 S P -0.3903
332 G P -0.4824
333 S P 0.0000
334 L P 0.0000
335 Y P 0.0000
336 F P 0.0000
337 Q P 0.0000
338 G P -1.3538
339 A P -1.3343
340 E P -1.6460
341 S P -1.1192
342 R P -1.3689
343 T P -2.0798
344 V P 0.0000
345 I P 0.0000
346 R P -1.7005
347 Y P 0.0000
348 E P -1.5524
349 L P -1.3146
350 N P -1.8758
351 T P -1.6691
352 E P -2.1940
353 T P -1.2944
354 V P -1.2776
355 K P -2.6660
356 A P 0.0000
357 E P -3.7338
358 K P -3.9619
359 E P -3.1942
360 I P 0.0000
361 P P -1.0711
362 G P -1.3672
363 A P -0.4686
364 G P -0.4176
365 Y P 0.0000
366 H P -1.1375
367 G P -1.4284
368 Q P -1.4439
369 F P -0.6682
370 P P -0.3838
371 Y P 0.1161
372 S P -0.2494
373 W P 0.1526
374 G P -0.1346
375 G P -0.3539
376 Y P 0.4857
377 T P -0.0722
378 D P -0.3169
379 I P 0.0048
380 D P -0.3741
381 L P 0.0000
382 A P 0.0712
383 V P 0.0361
384 D P -0.7994
385 E P -1.6182
386 A P -0.8647
387 G P 0.0000
388 L P 0.0000
389 W P 0.0000
390 V P 0.0000
391 I P 0.0000
392 Y P 0.0000
393 S P 0.0000
394 T P -2.4666
395 D P -3.4682
396 E P -3.5247
397 A P -3.2109
398 K P -3.4505
399 G P 0.0000
400 A P 0.0000
401 I P 0.0000
402 V P 0.0000
403 L P 0.0000
404 S P 0.0000
405 K P -1.1208
406 L P 0.0000
407 N P -1.9537
408 P P -1.4051
409 E P -2.7510
410 N P -3.3310
411 L P 0.0000
412 E P -2.8691
413 L P -0.8198
414 E P -2.2472
415 Q P -1.9296
416 T P -1.1133
417 W P -1.2370
418 E P -2.3361
419 T P 0.0000
420 N P -2.1776
421 I P 0.0000
422 R P -2.5610
423 K P -2.6197
424 Q P -2.3217
425 S P -1.3956
426 V P 0.0000
427 A P -0.8307
428 N P -0.5578
429 A P 0.0000
430 F P 0.0000
431 I P 0.1452
432 I P 0.0000
433 C P -0.3144
434 G P 0.0000
435 T P -0.2336
436 L P 0.0000
437 Y P 0.0000
438 T P 0.0000
439 V P 0.0000
440 S P -0.2953
441 S P -0.3378
442 Y P 0.7149
443 T P 0.1263
444 S P -0.2740
445 A P -0.5661
446 D P -2.2155
447 A P 0.0000
448 T P -0.6352
449 V P 0.0000
450 N P -0.2002
451 F P 0.0343
452 A P 0.0000
453 Y P 0.0505
454 D P -0.0693
455 T P -0.0171
456 G P -0.3247
457 T P 0.0661
458 G P 0.2262
459 I P 1.4499
460 S P 0.2363
461 K P 0.0180
462 T P -0.1475
463 L P 0.1162
464 T P 0.0716
465 I P 0.0000
466 P P -0.9847
467 F P 0.0000
468 K P -2.7876
469 N P -2.2695
470 R P -2.6447
471 Y P -1.3889
472 K P -1.5530
473 Y P -0.0614
474 S P -0.2643
475 S P -0.4064
476 M P 0.2394
477 I P 0.0000
478 D P -0.6209
479 Y P -0.7370
480 N P -1.2806
481 P P 0.0000
482 L P -0.4197
483 E P -2.0317
484 K P -2.4483
485 K P -2.0242
486 L P 0.0000
487 F P -0.2570
488 A P 0.0000
489 W P 0.0000
490 D P -0.7653
491 N P -0.8870
492 L P 0.2884
493 N P -0.8186
494 M P 0.0000
495 V P 0.3791
496 T P -0.0546
497 Y P 0.0000
498 D P -1.9652
499 F P -1.0310
500 K P -1.4122
501 L P -0.4540
502 S P -0.5585
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Laboratory of Theory of Biopolymers 2018