Project name: tdp-43 fl

Status: done

Started: 2024-07-23 11:34:27
Settings
Chain sequence(s) A: GSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSG
C: GSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSG
B: GSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSG
E: GSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSG
D: GSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSG
G: GSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSG
F: GSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSG
I: GSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSG
H: GSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSG
K: GSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSG
J: GSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSG
L: GSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSG
input PDB
Selected Chain(s) A,C,B,E,D,G,F,I,H,K,J,L
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:42)
Show buried residues

Minimal score value
-2.8776
Maximal score value
1.7007
Average score
-0.2754
Total score value
-148.7262

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
304 G A -1.1380
305 S A -1.2853
306 N A -1.7383
307 M A -0.8423
308 G A -0.7778
309 G A -0.5872
310 G A -0.1307
311 M A 0.6043
312 N A 0.7156
313 F A 1.2839
314 G A 0.6527
315 A A 0.4173
316 F A 0.6142
317 S A -0.2423
318 I A -0.4178
319 N A -1.3965
320 P A -0.7688
321 A A -0.0302
322 M A 0.4408
323 M A 1.2074
324 A A 0.5481
325 A A -0.0442
326 A A -0.5084
327 Q A -1.5554
328 A A -0.9395
329 A A -0.5091
330 L A -0.4593
331 Q A -0.9566
332 S A -0.5686
333 S A -0.5818
334 W A 0.4044
335 G A 0.4382
336 M A 1.2475
337 M A 1.2588
338 G A 0.9351
339 M A 1.2850
340 L A 0.7208
341 A A 0.0957
342 S A -0.7452
343 Q A -1.9563
344 Q A -1.7608
345 N A -2.2157
346 Q A -1.9025
347 S A -1.2168
348 G A -0.8674
304 G B -1.1456
305 S B -1.1814
306 N B -1.7972
307 M B -0.9815
308 G B -0.8332
309 G B -0.4151
310 G B 0.3823
311 M B 1.2521
312 N B 0.9885
313 F B 1.5746
314 G B 0.0000
315 A B 0.3703
316 F B 0.4915
317 S B -0.3005
318 I B -0.4947
319 N B -1.3731
320 P B -0.6766
321 A B -0.0252
322 M B 0.2564
323 M B 1.0499
324 A B 0.5868
325 A B 0.0110
326 A B -0.8330
327 Q B -1.5997
328 A B -0.9103
329 A B -0.4490
330 L B -0.2253
331 Q B -0.8726
332 S B -0.5299
333 S B -0.5723
334 W B 0.3789
335 G B 0.3266
336 M B 1.2047
337 M B 1.1185
338 G B 0.8601
339 M B 1.1788
340 L B 0.6037
341 A B 0.0684
342 S B -0.5952
343 Q B -1.8084
344 Q B -1.5903
345 N B -2.0170
346 Q B -1.6555
347 S B -1.0918
348 G B -0.8102
304 G C -1.3269
305 S C -1.3137
306 N C -1.5127
307 M C 0.0000
308 G C -0.7884
309 G C -0.5630
310 G C 0.0000
311 M C 0.2527
312 N C 0.0000
313 F C 0.7957
314 G C 0.4825
315 A C 0.3059
316 F C 0.0000
317 S C -0.3757
318 I C 0.0000
319 N C -1.2285
320 P C 0.0000
321 A C -0.0771
322 M C 0.0000
323 M C 1.0658
324 A C 0.5958
325 A C -0.0620
326 A C 0.0000
327 Q C -1.4713
328 A C 0.0000
329 A C 0.0000
330 L C 0.0000
331 Q C 0.0000
332 S C 0.0000
333 S C 0.0000
334 W C 0.0000
335 G C 0.0000
336 M C 0.0000
337 M C 0.0000
338 G C 0.0000
339 M C 0.0000
340 L C 0.0000
341 A C -0.1184
342 S C 0.0000
343 Q C -1.6123
344 Q C 0.0000
345 N C -1.6787
346 Q C 0.0000
347 S C -1.2475
348 G C -1.0331
304 G D -1.3393
305 S D -1.3750
306 N D -1.7210
307 M D 0.0000
308 G D -0.9116
309 G D -0.4481
310 G D 0.0000
311 M D 0.7287
312 N D 0.0000
313 F D 0.0000
314 G D 0.0000
315 A D 0.2544
316 F D 0.0000
317 S D -0.3163
318 I D 0.0000
319 N D -1.1172
320 P D 0.0000
321 A D -0.0419
322 M D 0.0000
323 M D 0.9634
324 A D 0.6394
325 A D -0.0513
326 A D -0.9033
327 Q D -1.6627
328 A D 0.0000
329 A D 0.0000
330 L D 0.0000
331 Q D 0.0000
332 S D 0.0000
333 S D 0.0000
334 W D 0.0000
335 G D 0.0000
336 M D 0.0000
337 M D 0.0000
338 G D 0.0000
339 M D 0.0000
340 L D 0.0000
341 A D -0.1327
342 S D 0.0000
343 Q D -1.3595
344 Q D 0.0000
345 N D -1.4941
346 Q D 0.0000
347 S D -1.1764
348 G D -1.0060
304 G E -1.2216
305 S E -1.0990
306 N E -1.3726
307 M E 0.0000
308 G E -0.6978
309 G E -0.5848
310 G E 0.0000
311 M E 0.2224
312 N E 0.0000
313 F E 0.6657
314 G E 0.3257
315 A E 0.1463
316 F E 0.0000
317 S E -0.4237
318 I E 0.0000
319 N E -1.2446
320 P E 0.0000
321 A E -0.0610
322 M E 0.0000
323 M E 0.9184
324 A E 0.4944
325 A E -0.0309
326 A E 0.0000
327 Q E -1.1279
328 A E 0.0000
329 A E 0.0000
330 L E 0.0000
331 Q E 0.0000
332 S E 0.0000
333 S E 0.0000
334 W E 0.0000
335 G E 0.0000
336 M E 0.0000
337 M E 0.0000
338 G E 0.0000
339 M E 0.0000
340 L E 0.0000
341 A E -0.2960
342 S E 0.0000
343 Q E -1.7417
344 Q E 0.0000
345 N E -1.4851
346 Q E 0.0000
347 S E -0.9756
348 G E -0.9472
304 G F -1.2895
305 S F -1.2598
306 N F -1.7588
307 M F 0.0000
308 G F -0.8513
309 G F -0.5500
310 G F 0.0000
311 M F 0.4660
312 N F 0.0000
313 F F 0.0000
314 G F 0.0000
315 A F 0.0530
316 F F 0.0000
317 S F -0.3144
318 I F 0.0000
319 N F -1.0206
320 P F 0.0000
321 A F -0.0121
322 M F 0.0000
323 M F 0.9005
324 A F 0.5486
325 A F -0.0427
326 A F -0.7263
327 Q F -1.3180
328 A F 0.0000
329 A F 0.0000
330 L F 0.0000
331 Q F 0.0000
332 S F 0.0000
333 S F 0.0000
334 W F 0.0000
335 G F 0.0000
336 M F 0.0000
337 M F 0.0000
338 G F 0.0000
339 M F 0.0000
340 L F 0.0000
341 A F -0.2965
342 S F 0.0000
343 Q F -1.2086
344 Q F 0.0000
345 N F -1.2545
346 Q F 0.0000
347 S F -0.9520
348 G F -0.9617
304 G G -1.2210
305 S G -1.0765
306 N G -1.3510
307 M G 0.0000
308 G G -0.7006
309 G G -0.5883
310 G G 0.0000
311 M G 0.3167
312 N G 0.0000
313 F G 0.7050
314 G G 0.3987
315 A G 0.1051
316 F G 0.0000
317 S G -0.5879
318 I G 0.0000
319 N G -1.3171
320 P G 0.0000
321 A G -0.1477
322 M G 0.0000
323 M G 1.0379
324 A G 0.6142
325 A G -0.0208
326 A G 0.0000
327 Q G -1.1453
328 A G 0.0000
329 A G 0.0000
330 L G 0.0000
331 Q G 0.0000
332 S G 0.0000
333 S G 0.0000
334 W G 0.0000
335 G G 0.0000
336 M G 0.0000
337 M G 0.0000
338 G G 0.0000
339 M G 0.0000
340 L G 0.0000
341 A G -0.2464
342 S G 0.0000
343 Q G -1.7883
344 Q G 0.0000
345 N G -1.7914
346 Q G 0.0000
347 S G -1.0288
348 G G -0.9406
304 G H -1.3108
305 S H -1.2265
306 N H -1.7958
307 M H 0.0000
308 G H -0.8179
309 G H -0.5190
310 G H 0.0000
311 M H 0.5309
312 N H 0.0000
313 F H 0.0000
314 G H 0.0000
315 A H 0.0169
316 F H 0.0000
317 S H -0.4006
318 I H 0.0000
319 N H -1.0662
320 P H 0.0000
321 A H 0.0337
322 M H 0.0000
323 M H 1.0920
324 A H 0.7035
325 A H 0.0319
326 A H -0.7612
327 Q H -1.4056
328 A H 0.0000
329 A H 0.0000
330 L H 0.0000
331 Q H 0.0000
332 S H 0.0000
333 S H 0.0000
334 W H 0.0000
335 G H 0.0000
336 M H 0.0000
337 M H 0.0000
338 G H 0.0000
339 M H 0.0000
340 L H 0.0000
341 A H -0.3824
342 S H 0.0000
343 Q H -1.6362
344 Q H 0.0000
345 N H -1.8723
346 Q H 0.0000
347 S H -1.0669
348 G H -0.9457
304 G I -1.3120
305 S I -1.2309
306 N I -1.4304
307 M I 0.0000
308 G I -0.8910
309 G I -0.6277
310 G I 0.0000
311 M I 0.4653
312 N I 0.0000
313 F I 0.8381
314 G I 0.7048
315 A I 0.4365
316 F I 0.0000
317 S I -0.3198
318 I I 0.0000
319 N I -1.6829
320 P I 0.0000
321 A I -0.1848
322 M I 0.0000
323 M I 1.2448
324 A I 0.7909
325 A I -0.0479
326 A I 0.0000
327 Q I -1.3964
328 A I 0.0000
329 A I 0.0000
330 L I 0.0000
331 Q I 0.0000
332 S I 0.0000
333 S I 0.0000
334 W I 0.0000
335 G I 0.0000
336 M I 0.0000
337 M I 0.0000
338 G I 0.0000
339 M I 0.0000
340 L I 0.0000
341 A I -0.1868
342 S I 0.0000
343 Q I -2.0357
344 Q I 0.0000
345 N I -2.1725
346 Q I 0.0000
347 S I -1.2310
348 G I -1.0397
304 G J -1.3678
305 S J -1.2624
306 N J -1.7019
307 M J -0.8537
308 G J -0.9076
309 G J -0.4691
310 G J 0.0000
311 M J 0.6110
312 N J 0.0000
313 F J 0.0000
314 G J 0.0000
315 A J 0.3728
316 F J 0.0000
317 S J -0.0553
318 I J 0.0000
319 N J -1.1434
320 P J 0.0000
321 A J 0.0408
322 M J 0.0000
323 M J 1.3286
324 A J 0.0000
325 A J 0.0532
326 A J -0.7277
327 Q J -1.3017
328 A J 0.0000
329 A J 0.0000
330 L J 0.0000
331 Q J 0.0000
332 S J 0.0000
333 S J 0.0000
334 W J 0.0000
335 G J 0.0000
336 M J 0.0000
337 M J 0.0000
338 G J 0.0000
339 M J 0.0000
340 L J 0.0000
341 A J -0.4745
342 S J 0.0000
343 Q J -2.5218
344 Q J 0.0000
345 N J -2.7733
346 Q J 0.0000
347 S J -1.3471
348 G J -1.0312
304 G K -1.1445
305 S K -1.2063
306 N K -1.6086
307 M K -0.6461
308 G K -0.9170
309 G K -0.8067
310 G K -0.5036
311 M K 0.5583
312 N K 0.6247
313 F K 1.2455
314 G K 0.4719
315 A K 0.6613
316 F K 1.3510
317 S K 0.1684
318 I K -0.0789
319 N K -1.4888
320 P K -0.6038
321 A K 0.0497
322 M K 0.8505
323 M K 1.5136
324 A K 0.7017
325 A K 0.0157
326 A K 0.0000
327 Q K -1.6584
328 A K -1.2419
329 A K -0.2872
330 L K 0.1175
331 Q K 0.0000
332 S K 0.2287
333 S K 0.0000
334 W K 0.3582
335 G K 0.4727
336 M K 0.4496
337 M K 0.1144
338 G K 0.2522
339 M K 0.2567
340 L K 0.4852
341 A K -0.0508
342 S K -0.9474
343 Q K -2.2762
344 Q K -2.5653
345 N K -2.6623
346 Q K -2.3196
347 S K -1.2541
348 G K -0.9248
304 G L -1.1334
305 S L -1.1201
306 N L -1.5662
307 M L -0.4246
308 G L -0.8220
309 G L -0.6308
310 G L -0.1883
311 M L 0.8252
312 N L 0.6174
313 F L 0.9395
314 G L 0.6256
315 A L 0.7920
316 F L 1.7007
317 S L 0.4438
318 I L 0.1445
319 N L -1.2829
320 P L -0.4042
321 A L 0.1941
322 M L 0.8172
323 M L 1.5162
324 A L 0.8230
325 A L 0.1291
326 A L -0.5751
327 Q L -1.6059
328 A L -1.1707
329 A L 0.0000
330 L L 0.1354
331 Q L 0.0000
332 S L 0.2119
333 S L 0.0000
334 W L 0.5022
335 G L 0.5170
336 M L 0.5323
337 M L 0.1880
338 G L 0.0000
339 M L 0.1543
340 L L 0.3282
341 A L -0.3213
342 S L -1.1300
343 Q L -2.4773
344 Q L -2.7004
345 N L -2.8776
346 Q L -2.4160
347 S L -1.3159
348 G L -0.9216
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Laboratory of Theory of Biopolymers 2018