Project name: 2ql1_SDALIE

Status: done

Started: 2025-03-05 10:28:56
Settings
Chain sequence(s) A: GGPDVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPLPEEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLS
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:01)
Show buried residues

Minimal score value
-3.6955
Maximal score value
1.9079
Average score
-0.9303
Total score value
-194.442

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 -1.0837
237 G A -0.9612
238 P A -0.9557
239 D A -0.8521
240 V A 0.0000
241 F A 1.9079
242 L A 1.4916
243 F A 1.6251
244 P A -0.0855
245 P A 0.0000
246 K A -2.1221
247 P A -1.4025
248 K A -1.0822
249 D A -1.2001
250 T A 0.0000
251 L A 0.0000
252 M A 0.5096
253 I A 1.4499
254 S A 0.3457
255 R A -0.4346
256 T A -0.4926
257 P A 0.0000
258 E A -1.2259
259 V A 0.0000
260 T A 0.4108
261 C A 0.0000
262 V A 0.0000
263 V A 0.0000
264 V A -0.2508
265 D A -1.4075
266 V A 0.0000
267 S A -2.4159
268 H A -2.8329
269 E A -3.1053
270 D A -3.1063
271 P A -2.6092
272 E A -3.0655
273 V A -2.0309
274 K A -2.1703
275 F A -0.9608
276 N A -1.0640
277 W A 0.0000
278 Y A -0.6567
279 V A -0.8551
280 D A -2.1070
281 G A -0.8093
282 V A 0.7192
283 E A -0.4955
284 V A -0.6778
285 H A -1.6345
286 N A -2.1173
287 A A -1.8985
288 K A -2.4997
289 T A -2.1714
290 K A -2.8659
291 P A -2.5431
292 R A -3.4683
293 E A -3.6955
294 E A -3.3783
295 Q A -1.9580
296 Y A -0.1510
297 N A -1.3312
298 S A -1.4916
299 T A -2.0157
300 Y A -2.6712
301 R A -2.2298
302 V A 0.0000
303 V A 0.0000
304 S A 0.0000
305 V A -0.8468
306 L A 0.0000
307 T A -0.6675
308 V A 0.0000
309 L A 0.7743
310 H A 0.1910
311 Q A -1.0040
312 D A -1.1496
313 W A 0.0000
314 L A -1.1645
315 N A -2.1273
316 G A -2.2930
317 K A -2.1588
318 E A -2.2465
319 Y A 0.0000
320 K A -1.3890
321 C A 0.0000
322 K A -1.6723
323 V A 0.0000
324 S A -1.3733
325 N A 0.0000
326 K A -2.2511
327 A A -1.3797
328 L A -0.3231
329 P A 0.0783
330 L A 0.8264
331 P A -0.6766
332 E A -1.4003
333 E A -1.7954
334 K A -1.0918
335 T A -0.7150
336 I A -0.1314
337 S A -1.1184
338 K A -1.2970
339 A A -1.2064
340 K A -2.4049
341 G A -2.0556
342 Q A -2.0489
343 P A -1.9825
344 R A -2.2424
345 E A -2.6871
346 P A 0.0000
347 Q A -1.1430
348 V A 0.0000
349 Y A 0.6270
350 T A 0.3662
351 L A 0.6937
352 P A -0.1098
353 P A 0.0000
354 S A -1.7962
355 R A -2.9012
356 E A -3.1585
357 E A -2.6821
358 M A -2.1253
359 T A -2.1269
360 K A -3.2409
361 N A -3.1793
362 Q A -3.0976
363 V A 0.0000
364 S A -0.8465
365 L A 0.0000
366 T A 0.0732
367 C A 0.0000
368 L A 0.4872
369 V A 0.0000
370 K A -0.7257
371 G A -1.3008
372 F A 0.0000
373 Y A -1.0815
374 P A 0.0000
375 S A 0.1250
376 D A -0.8105
377 I A -0.2032
378 A A -0.1897
379 V A 0.0000
380 E A -1.3964
381 W A 0.0000
382 E A -1.6069
383 S A 0.0000
384 N A -1.7391
385 G A -1.8799
386 Q A -2.2144
387 P A -2.0708
388 E A -2.0222
389 N A -2.4729
390 N A -2.4004
391 Y A -2.1419
392 K A -2.4709
393 T A -1.1910
394 T A -0.4001
395 P A 0.1283
396 P A 0.6894
397 V A 1.6415
398 L A 1.3938
399 D A -0.3669
400 S A -1.0156
401 D A -1.9866
402 G A -0.8863
403 S A 0.0000
404 F A 0.4369
405 F A 0.7438
406 L A 0.0000
407 Y A 0.2391
408 S A 0.0000
409 K A -1.8850
410 L A 0.0000
411 T A -1.7163
412 V A 0.0000
413 D A -3.0411
414 K A -2.9198
415 S A -2.3053
416 R A -2.0067
417 W A 0.0000
418 Q A -2.2183
419 Q A -1.9498
420 G A -0.8864
421 N A -0.4529
422 V A 0.8423
423 F A 0.0000
424 S A 0.0000
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 -1.0791
431 A A -1.5762
432 L A 0.0000
433 H A -1.7743
434 N A -1.3569
435 H A -0.8501
436 Y A -0.2427
437 T A -0.7621
438 Q A -1.1421
439 K A -1.3230
440 S A -0.3910
441 L A 0.4433
442 S A 0.4442
443 L A 0.2596
444 S A -0.0060
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Laboratory of Theory of Biopolymers 2018