Project name: e8584b682298a1f

Status: done

Started: 2025-04-03 21:55:38
Chain sequence(s) A: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
B: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
input PDB
Selected Chain(s) A,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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e8584b682298a1f/tmp/folded.pdb                (00:03:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:54)
Show buried residues
Minimal score value
-1.6874
Maximal score value
4.5937
Average score
1.3555
Total score value
124.7032
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
5 L A 1.9037
6 G A 1.1409
7 F A 2.5621
8 V A 2.2096
9 E A -0.0905
10 A A 1.1154
11 F A 1.8281
12 N A -0.3842
13 S A 0.1512
14 L A 1.0077
15 Q A -0.6747
16 A A -0.2435
17 S A 0.1157
18 A A 0.4104
19 T A 0.1394
20 E A -0.2443
21 Y A 1.9320
22 I A 2.6804
23 G A 1.4969
24 Y A 2.5228
25 A A 2.4588
26 W A 2.9690
27 A A 2.9209
28 M A 3.3431
29 V A 3.7516
30 V A 3.9622
31 V A 4.1757
32 I A 4.3593
33 V A 3.9675
34 G A 2.5227
35 A A 2.2827
36 T A 2.0248
37 I A 1.8024
38 G A 1.6000
39 I A 1.5204
40 K A -0.0081
41 L A 1.3788
42 F A 1.9599
43 K A -0.7017
44 K A -0.9083
45 F A 0.6429
46 T A -0.3517
47 S A -1.1762
48 K A -1.6874
49 A A -0.5658
50 S A -0.5162
5 L B 1.8786
6 G B 1.0685
7 F B 2.4445
8 V B 2.0178
9 E B -0.1865
10 A B 1.0073
11 F B 1.6089
12 N B -0.4465
13 S B 0.1265
14 L B 0.8860
15 Q B -0.4846
16 A B -0.2784
17 S B -0.0591
18 A B 0.2070
19 T B -0.1214
20 E B -0.5373
21 Y B 1.3325
22 I B 1.7597
23 G B 0.9928
24 Y B 2.3083
25 A B 2.3027
26 W B 3.2492
27 A B 3.1229
28 M B 3.5367
29 V B 4.2512
30 V B 4.5937
31 V B 4.4207
32 I B 4.5417
33 V B 3.7881
34 G B 2.6884
35 A B 2.3789
36 T B 2.1941
37 I B 2.0618
38 G B 1.5334
39 I B 2.4075
40 K B 0.6069
41 L B 2.0755
42 F B 2.2611
43 K B -0.4405
44 K B -0.7304
45 F B 1.1254
46 T B -0.2476
47 S B -0.9675
48 K B -1.5737
49 A B -0.7825
50 S B -0.5255
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 2.2015 6.1454 View CSV PDB
4.5 2.1604 6.1219 View CSV PDB
5.0 2.1056 6.0849 View CSV PDB
5.5 2.0576 6.0401 View CSV PDB
6.0 2.0427 5.9946 View CSV PDB
6.5 2.0805 5.9556 View CSV PDB
7.0 2.1709 5.9295 View CSV PDB
7.5 2.2964 5.9167 View CSV PDB
8.0 2.4382 5.9116 View CSV PDB
8.5 2.5855 6.3591 View CSV PDB
9.0 2.7328 6.9097 View CSV PDB