Project name: e3e60e0e7d52acf

Status: done

Started: 2024-12-06 10:34:27
Settings
Chain sequence(s) P: GCGELVWVGEPLTLRTAETITGKYGVWMRDPKPTYPYTQETTWRIDTVGTDVRQVFEYDLISQFMQGYPSKVHILPRPLESTGAVVYSGSLYFQGAESRTVIRYELNTETVKAEKEIPGAGYHGQFPYSWGGYTDIDLAVDEAGLWVIYSTDEAKGAIVLSKLNPENLELEQTWETNIRKQSVANAFIICGTLYTVSSYTSADATVNFAYDTGTGISKTLTIPFKNRYKYSSMIDYNPLEKKLFAWDNLNMVTYDIKLS
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                                          (00:01:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)
Show buried residues

Minimal score value
-3.4497
Maximal score value
1.5146
Average score
-0.6301
Total score value
-163.2068

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 -0.3209
245 C P 0.4416
246 G P 0.2121
247 E P 0.1825
248 L P 0.0000
249 V P 1.2988
250 W P 0.6320
251 V P -0.6322
252 G P -1.5916
253 E P -2.0905
254 P P -0.8382
255 L P 0.8433
256 T P 0.5385
257 L P 0.8602
258 R P -0.0260
259 T P -0.5170
260 A P -0.7589
261 E P -1.6700
262 T P -0.9129
263 I P -0.4623
264 T P 0.0000
265 G P -1.1270
266 K P -1.6152
267 Y P -0.5788
268 G P -0.3836
269 V P 0.0000
270 W P 0.0280
271 M P 0.0000
272 R P -0.8082
273 D P 0.0000
274 P P 0.0000
275 K P -1.4593
276 P P -0.7702
277 T P 0.0499
278 Y P 1.0443
279 P P 0.5996
280 Y P 0.2973
281 T P -0.7868
282 Q P -1.6312
283 E P -2.0533
284 T P 0.0000
285 T P 0.0000
286 W P 0.0000
287 R P 0.0000
288 I P 0.0000
289 D P -0.5771
290 T P -0.1390
291 V P 0.6638
292 G P -0.3183
293 T P -0.6905
294 D P -1.3126
295 V P 0.6746
296 R P 0.1075
297 Q P 0.7988
298 V P 0.0000
299 F P -0.1203
300 E P -0.9278
301 Y P 0.0000
302 D P -1.7609
303 L P 0.4274
304 I P 0.5803
305 S P 0.2262
306 Q P -0.1960
307 F P 0.0000
308 M P 0.0648
309 Q P -0.8643
310 G P -0.0882
311 Y P 0.3369
312 P P -0.1812
313 S P -0.8750
314 K P -1.6490
315 V P -0.1350
316 H P -0.0443
317 I P 1.5146
318 L P 0.0000
319 P P -0.1997
320 R P -0.4342
321 P P -1.0158
322 L P 0.0000
323 E P -1.2009
324 S P -0.8928
325 T P -0.5577
326 G P -0.3062
327 A P 0.0000
328 V P 0.0000
329 V P 0.0000
330 Y P -0.5538
331 S P -0.5384
332 G P -0.3254
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 0.0000
339 A P -1.5872
340 E P -1.9841
341 S P -1.4130
342 R P -1.5542
343 T P -1.8502
344 V P 0.0000
345 I P 0.0000
346 R P -1.5925
347 Y P 0.0000
348 E P -1.6324
349 L P 0.0000
350 N P -1.9658
351 T P -1.8280
352 E P -2.3703
353 T P -1.5990
354 V P -1.3404
355 K P -2.6130
356 A P -2.3391
357 E P -2.6256
358 K P -2.8933
359 E P -2.6550
360 I P 0.0000
361 P P -1.0723
362 G P -1.1084
363 A P 0.0000
364 G P -1.0249
365 Y P 0.1295
366 H P -0.5448
367 G P -0.3589
368 Q P -1.1537
369 F P -1.0128
370 P P -0.1295
371 Y P 0.0000
372 S P -0.2914
373 W P 0.0107
374 G P -0.1638
375 G P 0.0000
376 Y P 0.7451
377 T P 0.0000
378 D P -0.3087
379 I P 0.0000
380 D P -0.5327
381 L P 0.0000
382 A P -0.2773
383 V P -0.4097
384 D P -0.9050
385 E P -1.4556
386 A P -0.8196
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 -2.4094
395 D P -3.3419
396 E P -3.2480
397 A P -2.5893
398 K P -3.3899
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 -1.8750
406 L P 0.0000
407 N P -2.3805
408 P P -1.6531
409 E P -3.2614
410 N P -3.4067
411 L P 0.0000
412 E P -3.4497
413 L P -2.2409
414 E P -2.9775
415 Q P -2.4363
416 T P -1.4878
417 W P -0.9324
418 E P -1.8000
419 T P -1.3661
420 N P -1.9435
421 I P -1.4269
422 R P -2.2035
423 K P 0.0000
424 Q P -1.2195
425 S P -0.9611
426 V P 0.0000
427 A P 0.0000
428 N P 0.0000
429 A P -0.1542
430 F P 0.0000
431 I P 0.0000
432 I P 0.0000
433 C P 0.3062
434 G P -0.0571
435 T P 0.0000
436 L P 0.0000
437 Y P 0.0000
438 T P 0.0000
439 V P 0.0000
440 S P -0.4291
441 S P -0.6337
442 Y P -0.4172
443 T P -0.7169
444 S P -1.3085
445 A P -1.9165
446 D P -2.8228
447 A P 0.0000
448 T P -1.3274
449 V P 0.0000
450 N P -1.0538
451 F P -0.4999
452 A P 0.0000
453 Y P 0.0000
454 D P 0.0000
455 T P -0.1959
456 G P -0.2662
457 T P -0.0057
458 G P 0.1059
459 I P 1.2859
460 S P 0.2017
461 K P -0.7289
462 T P -0.6858
463 L P -0.3974
464 T P -0.3676
465 I P 0.0000
466 P P -0.7143
467 F P 0.0000
468 K P -3.1457
469 N P 0.0000
470 R P -2.3798
471 Y P -1.2043
472 K P -1.7500
473 Y P -0.3426
474 S P 0.0000
475 S P -0.1859
476 M P 0.0000
477 I P -0.1867
478 D P -0.8392
479 Y P -0.9307
480 N P -1.4796
481 P P -1.5577
482 L P -1.7242
483 E P -2.6863
484 K P -2.8132
485 K P -2.5011
486 L P 0.0000
487 F P 0.0000
488 A P 0.0000
489 W P 0.0000
490 D P 0.0000
491 N P -1.0207
492 L P -0.5288
493 N P -0.6506
494 M P 0.0000
495 V P 0.0000
496 T P 0.0000
497 Y P 0.0000
498 D P -2.2784
499 I P 0.0000
500 K P -1.2742
501 L P 0.0202
502 S P 0.0947
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018