Project name: 3c2d69785d96ead

Status: done

Started: 2025-04-30 21:09:06
Chain sequence(s) B: VQIVTKKVDLSHVTSKCGSLKNIRHRPGGGRVKIESVKLDFKEKAQAKVGSLDNAHHVPGGGNVKIDSQKLNF
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]                                                (00:00:00)
[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 B chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3c2d69785d96ead/tmp/folded.pdb                (00:00:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:02)
Show buried residues
Minimal score value
-3.1958
Maximal score value
2.386
Average score
-0.7967
Total score value
-58.1568
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 1.5255
307 Q B 0.8234
308 I B 2.3860
309 V B 1.6177
310 T B 0.2656
311 K B -1.8571
312 K B -2.0716
313 V B -0.0935
314 D B -0.7900
315 L B 0.8279
316 S B -0.2980
317 H B -0.3607
318 V B 0.1304
319 T B -0.7790
320 S B -1.3426
321 K B -1.7403
322 C B -0.3569
323 G B -0.5647
324 S B -0.5551
325 L B 0.3782
326 K B -1.6783
327 N B -1.6763
328 I B -0.4736
329 R B -2.4951
330 H B -2.3245
331 R B -2.8957
332 P B -2.0793
333 G B -1.5905
334 G B -1.6597
335 G B -1.3693
336 R B -2.0722
337 V B -0.7867
338 K B -1.4833
339 I B 0.1002
340 E B -1.3147
341 S B -0.0951
342 V B 0.8774
343 K B -0.5079
344 L B 0.4853
345 D B -0.8499
346 F B -0.3200
347 K B -2.4515
348 E B -3.1958
349 K B -2.9710
350 A B -1.8209
351 Q B -1.9873
352 A B -0.7494
353 K B -1.1639
354 V B 0.6058
355 G B -0.1176
356 S B -0.5184
357 L B -0.1703
358 D B -1.7949
359 N B -2.4244
360 A B -1.4915
361 H B -1.5011
362 H B -1.0243
363 V B 0.6050
364 P B -0.4455
365 G B -0.6650
366 G B -1.3717
367 G B -0.8630
368 N B -0.8244
369 V B 0.8512
370 K B -0.4242
371 I B 0.4366
372 D B -1.8435
373 S B -1.4744
374 Q B -2.3374
375 K B -2.0648
376 L B 0.2169
377 N B 0.0773
378 F B 1.8106
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 -1.1055 4.3963 View CSV PDB
4.5 -1.1577 4.3963 View CSV PDB
5.0 -1.2195 4.3963 View CSV PDB
5.5 -1.2655 4.3963 View CSV PDB
6.0 -1.2648 4.3963 View CSV PDB
6.5 -1.2005 4.3963 View CSV PDB
7.0 -1.0873 4.3963 View CSV PDB
7.5 -0.9528 4.3963 View CSV PDB
8.0 -0.8118 4.3963 View CSV PDB
8.5 -0.6668 4.3963 View CSV PDB
9.0 -0.5156 4.3963 View CSV PDB