Project name: 95160b363d51457

Status: done

Started: 2025-04-30 20:44:18
Chain sequence(s) B: VQIVYKPVDLSKVTSKCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTF
input PDB
Selected Chain(s) B
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
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 B chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/95160b363d51457/tmp/folded.pdb                (00:00:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:04)
Show buried residues
Minimal score value
-3.0817
Maximal score value
2.3765
Average score
-0.6948
Total score value
-50.721
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
306 V B 1.4813
307 Q B 0.7269
308 I B 2.3751
309 V B 2.0836
310 Y B 1.4293
311 K B -0.7474
312 P B -0.3801
313 V B 0.7105
314 D B -0.4556
315 L B 0.6692
316 S B -0.6615
317 K B -1.0997
318 V B -0.6794
319 T B -0.9527
320 S B -1.3692
321 K B -1.7396
322 C B -0.2970
323 G B -0.3465
324 S B -0.0239
325 L B 1.2553
326 G B -0.1854
327 N B -0.7733
328 I B 0.3070
329 H B -1.6441
330 H B -2.0177
331 K B -2.8508
332 P B -2.0835
333 G B -1.5564
334 G B -1.4362
335 G B -0.9402
336 Q B -1.1982
337 V B -0.0421
338 E B -1.2250
339 V B -0.2402
340 K B -2.0616
341 S B -1.8164
342 E B -2.7023
343 K B -2.2528
344 L B -0.2431
345 D B -0.8499
346 F B -0.2288
347 K B -2.3315
348 D B -3.0817
349 R B -2.8272
350 V B -1.3852
351 Q B -1.8642
352 S B -0.8162
353 K B -1.1847
354 I B 0.7333
355 G B 0.0665
356 S B -0.3405
357 L B 0.2254
358 D B -1.3270
359 N B -1.3377
360 I B 0.7931
361 T B 0.2818
362 H B -0.2141
363 V B 0.7890
364 P B -0.4221
365 G B -0.6931
366 G B -1.3346
367 G B -1.4773
368 N B -2.1524
369 K B -2.4429
370 K B -2.0513
371 I B -0.3553
372 E B -1.7443
373 T B -1.2455
374 H B -1.8646
375 K B -1.6760
376 L B 0.9658
377 T B 1.2794
378 F B 2.3765
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.8072 4.8583 View CSV PDB
4.5 -0.8734 4.8583 View CSV PDB
5.0 -0.9452 4.8583 View CSV PDB
5.5 -0.9929 4.8583 View CSV PDB
6.0 -0.9886 4.8583 View CSV PDB
6.5 -0.9253 4.8583 View CSV PDB
7.0 -0.8196 4.8583 View CSV PDB
7.5 -0.6931 4.8583 View CSV PDB
8.0 -0.5572 4.8583 View CSV PDB
8.5 -0.4136 4.8583 View CSV PDB
9.0 -0.2599 4.8583 View CSV PDB