Project name: 2ql1_SDALIE

Status: done

Started: 2025-03-05 10:28:45
Settings
Chain sequence(s) A: GGPDVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPLPEEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLS
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                                          (00:03:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:11)
Show buried residues

Minimal score value
-3.7662
Maximal score value
1.5187
Average score
-1.0426
Total score value
-217.9078

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
236 G A -1.2992
237 G A -1.2645
238 P A -1.4185
239 D A -1.7292
240 V A 0.0000
241 F A 0.5806
242 L A 0.0000
243 F A 1.1178
244 P A -0.2014
245 P A -1.2362
246 K A -2.0962
247 P A -1.3344
248 K A -1.0575
249 D A -1.1667
250 T A 0.0000
251 L A 0.0000
252 M A 0.5225
253 I A 1.3902
254 S A 0.2276
255 R A -0.7334
256 T A -0.6603
257 P A 0.0000
258 E A -1.2833
259 V A 0.0000
260 T A 0.1191
261 C A 0.0000
262 V A 0.0000
263 V A 0.0000
264 V A -0.8214
265 D A -1.8921
266 V A 0.0000
267 S A -2.3909
268 H A -2.7835
269 E A -2.8998
270 D A -2.6741
271 P A -2.4612
272 E A -3.0015
273 V A -2.0335
274 K A -2.1684
275 F A -0.9928
276 N A -1.0805
277 W A 0.0000
278 Y A -0.6305
279 V A -0.8662
280 D A -2.0917
281 G A -0.8009
282 V A 0.7565
283 E A -0.4157
284 V A -0.6555
285 H A -1.6187
286 N A -2.1289
287 A A -1.8388
288 K A -2.3484
289 T A -1.8618
290 K A -2.2198
291 P A -2.3280
292 R A -3.5926
293 E A -3.7662
294 E A -3.4936
295 Q A -2.0844
296 Y A -0.1729
297 N A -1.3840
298 S A -1.5535
299 T A -2.1672
300 Y A -2.8830
301 R A -2.4523
302 V A 0.0000
303 V A 0.0000
304 S A 0.0000
305 V A -0.8353
306 L A 0.0000
307 T A -0.7469
308 V A 0.0000
309 L A 0.4936
310 H A 0.1012
311 Q A -0.9437
312 D A -1.2364
313 W A 0.0000
314 L A -1.1227
315 N A -2.0664
316 G A -2.1286
317 K A -2.1712
318 E A -2.2644
319 Y A 0.0000
320 K A -1.5902
321 C A 0.0000
322 K A -2.0151
323 V A 0.0000
324 S A -1.5495
325 N A 0.0000
326 K A -2.1604
327 A A -1.3062
328 L A -0.4682
329 P A 0.0257
330 L A 0.6652
331 P A -0.9680
332 E A -2.1108
333 E A -2.6719
334 K A -1.6921
335 T A -1.0155
336 I A -0.2301
337 S A -1.1368
338 K A -1.2735
339 A A -1.1778
340 K A -2.3433
341 G A -1.9679
342 Q A -1.9248
343 P A -1.7097
344 R A -1.9314
345 E A -2.5363
346 P A 0.0000
347 Q A -1.3532
348 V A 0.0000
349 Y A 0.4610
350 T A 0.2397
351 L A 0.5362
352 P A -0.1895
353 P A -1.0595
354 S A -1.8220
355 R A -2.9223
356 E A -3.1817
357 E A -2.6855
358 M A -2.1725
359 T A -2.1379
360 K A -3.1350
361 N A -2.9539
362 Q A -2.8337
363 V A 0.0000
364 S A 0.0000
365 L A 0.0000
366 T A -0.0331
367 C A 0.0000
368 L A 0.3622
369 V A 0.0000
370 K A -0.7447
371 G A -1.3020
372 F A 0.0000
373 Y A -0.9659
374 P A 0.0000
375 S A 0.0968
376 D A -0.8839
377 I A -0.2285
378 A A -0.2357
379 V A 0.0000
380 E A -1.6289
381 W A 0.0000
382 E A -1.8523
383 S A -1.5251
384 N A -1.9725
385 G A -1.9217
386 Q A -2.2759
387 P A -2.2196
388 E A -2.2513
389 N A -2.5720
390 N A -2.4452
391 Y A -2.1967
392 K A -2.5045
393 T A -1.2291
394 T A -0.4270
395 P A 0.1013
396 P A 0.6251
397 V A 1.5187
398 L A 1.3141
399 D A -0.4275
400 S A -1.0538
401 D A -2.0163
402 G A -0.9438
403 S A 0.0000
404 F A 0.4035
405 F A 0.6810
406 L A 0.0000
407 Y A 0.1692
408 S A 0.0000
409 K A -2.0178
410 L A 0.0000
411 T A -1.5822
412 V A 0.0000
413 D A -2.8002
414 K A -3.0289
415 S A -2.7418
416 R A -3.2299
417 W A 0.0000
418 Q A -2.6492
419 Q A -2.5760
420 G A -1.5304
421 N A -1.4391
422 V A -0.1842
423 F A 0.0000
424 S A -1.0768
425 C A 0.0000
426 S A 0.0000
427 V A 0.0000
428 M A 0.0000
429 H A 0.0000
430 E A -0.9465
431 A A -1.3811
432 L A -1.3654
433 H A -1.6966
434 N A -1.2995
435 H A -0.7592
436 Y A -0.2430
437 T A -0.8497
438 Q A -1.3607
439 K A -1.3822
440 S A -0.6112
441 L A 0.1735
442 S A 0.0396
443 L A -0.1751
444 S A -0.0691
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Laboratory of Theory of Biopolymers 2018