Project name: 367b679d215eea

Status: done

Started: 2026-07-20 06:33:14
Chain sequence(s) A: GIVEQCCTSICSLYQLENYCN
C: GIVEQCCTSICSLYQLENYCN
B: FVNQHLCGSHLVEALYLVCGERGFFYTPKT
E: GIVEQCCTSICSLYQLENYCN
D: FVNQHLCGSHLVEALYLVCGERGFFYTPK
G: GIVEQCCTSICSLYQLENYCN
F: FVNQHLCGSHLVEALYLVCGERGFFYTPK
I: GIVEQCCTSICSLYQLENYCN
H: FVNQHLCGSHLVEALYLVCGERGFFYTP
K: GIVEQCCTSICSLYQLENYCN
J: FVNQHLCGSHLVEALYLVCGERGFFYTPKT
L: FVNQHLCGSHLVEALYLVCGERGFFYTPKT
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
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 all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (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                                          (00:04:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/367b679d215eea/tmp/folded.pdb                 (00:04:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:28)
Show buried residues
Minimal score value
-3.126
Maximal score value
1.8694
Average score
-0.5242
Total score value
-156.2131
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
1 G A -1.5313
2 I A 0.0000
3 V A -1.6133
4 E A -2.4718
5 Q A -1.5495
6 C A 0.0000
7 C A -0.7856
8 T A -0.5411
9 S A 0.2945
10 I A 1.6026
11 C A 0.9125
12 S A 0.6901
13 L A 0.5738
14 Y A 0.5954
15 Q A -0.1618
16 L A 0.0000
17 E A -1.5267
18 N A -1.7082
19 Y A -0.7407
20 C A -1.3881
21 N A -1.6570
1 F B 1.4065
2 V B 0.0000
3 N B -1.3706
4 Q B -1.3165
5 H B -0.3411
6 L B -0.3902
7 C B 0.0000
8 G B 0.0000
9 S B -0.3604
10 H B -0.4969
11 L B 0.0000
12 V B 0.0000
13 E B -0.5407
14 A B 0.0000
15 L B 0.0000
16 Y B 0.0000
17 L B -0.2592
18 V B 0.0000
19 C B 0.0000
20 G B -1.3907
21 E B -2.9350
22 R B -2.6104
23 G B 0.0000
24 F B 0.0000
25 F B 1.1239
26 Y B 0.0000
27 T B -0.9495
28 P B -1.8092
29 K B -2.4960
1 G C -1.5351
2 I C 0.0000
3 V C -1.5386
4 E C -2.4485
5 Q C -1.9501
6 C C 0.0000
7 C C -0.7853
8 T C -0.6353
9 S C -0.0730
10 I C 0.4264
11 C C -0.0209
12 S C 0.1874
13 L C 0.3903
14 Y C 0.5410
15 Q C -0.6498
16 L C 0.0000
17 E C -1.4753
18 N C -1.7603
19 Y C -0.9961
20 C C 0.0000
21 N C -1.8690
1 F D 1.8039
2 V D 0.0000
3 N D -0.2882
4 Q D -0.3284
5 H D 0.1278
6 L D 0.0000
7 C D 0.0000
8 G D 0.0000
9 S D 0.0000
10 H D -0.3725
11 L D 0.0000
12 V D 0.0000
13 E D -0.2336
14 A D 0.0000
15 L D 0.0000
16 Y D -0.2551
17 L D 0.0092
18 V D -0.0972
19 C D 0.0000
20 G D -1.5786
21 E D -2.9497
22 R D -2.6168
23 G D 0.0000
24 F D 0.0000
25 F D 0.7164
26 Y D 0.0000
27 T D -1.0563
28 P D -1.8747
29 K D -2.5027
1 G E -1.6726
2 I E 0.0000
3 V E -1.7434
4 E E -2.5087
5 Q E -1.8484
6 C E 0.0000
7 C E 0.0000
8 T E -0.2851
9 S E 0.4506
10 I E 1.5973
11 C E 0.7382
12 S E 0.6173
13 L E 0.6250
14 Y E 0.5438
15 Q E -0.5106
16 L E 0.0000
17 E E -1.4743
18 N E -1.6153
19 Y E -0.6875
20 C E -1.4655
21 N E -1.8600
2 V F -0.0190
3 N F -1.3098
4 Q F -1.4925
5 H F -0.6463
6 L F 0.0000
7 C F 0.0000
8 G F 0.0000
9 S F -0.5053
10 H F -0.4221
11 L F 0.0000
12 V F 0.0000
13 E F -0.3891
14 A F -0.1166
15 L F 0.0000
16 Y F 0.0000
17 L F -0.1119
18 V F -0.2528
19 C F 0.0000
20 G F -1.4329
21 E F -2.6808
22 R F -2.4964
23 G F 0.0000
24 F F 0.0000
25 F F 0.5589
26 Y F 0.0000
27 T F -1.0680
28 P F -1.8824
29 K F -2.6065
1 G G -1.4595
2 I G 0.0000
3 V G -1.5412
4 E G -2.6491
5 Q G -2.1032
6 C G 0.0000
7 C G -0.6857
8 T G -0.5458
9 S G 0.2252
10 I G 1.0287
11 C G 0.2564
12 S G 0.3804
13 L G 0.4560
14 Y G 0.5464
15 Q G -0.6379
16 L G 0.0000
17 E G -1.3811
18 N G -1.7448
19 Y G -0.9007
20 C G -1.5358
21 N G -1.9164
1 F H 1.7780
2 V H 0.0000
3 N H -0.2882
4 Q H -0.6482
5 H H -0.2756
6 L H 0.0000
7 C H 0.0000
8 G H 0.0000
9 S H 0.0000
10 H H -0.4933
11 L H 0.0000
12 V H 0.0000
13 E H -0.7103
14 A H 0.0000
15 L H 0.0000
16 Y H -0.4740
17 L H -0.1731
18 V H 0.0000
19 C H 0.0000
20 G H -1.7683
21 E H -3.1260
22 R H -2.8570
23 G H 0.0000
24 F H 0.0000
25 F H 0.6080
26 Y H 0.0000
27 T H -0.7278
28 P H -1.3570
1 G I -1.6249
2 I I 0.0000
3 V I -1.6102
4 E I -2.6171
5 Q I -1.5897
6 C I 0.0000
7 C I -0.6824
8 T I -0.2424
9 S I 0.4314
10 I I 1.2526
11 C I 0.0000
12 S I 0.5508
13 L I 0.6900
14 Y I 0.6419
15 Q I -0.3930
16 L I 0.0000
17 E I -1.4725
18 N I -1.6523
19 Y I -0.9049
20 C I -1.2627
21 N I -1.5593
1 F J 0.3770
2 V J 0.0000
3 N J -1.6529
4 Q J -1.6887
5 H J -0.8911
6 L J 0.0000
7 C J 0.0000
8 G J 0.0000
9 S J 0.0000
10 H J -0.2557
11 L J 0.0000
12 V J 0.0000
13 E J -0.3328
14 A J 0.0000
15 L J 0.0000
16 Y J 0.0000
17 L J -0.0225
18 V J 0.0000
19 C J 0.0000
20 G J -1.3662
21 E J -2.7520
22 R J -2.3203
23 G J 0.0000
24 F J 0.0000
25 F J 1.0344
26 Y J 0.0000
27 T J -0.9677
28 P J -1.9927
29 K J -2.5555
1 G K -1.7563
2 I K 0.0000
3 V K -1.6940
4 E K -2.8135
5 Q K -2.0217
6 C K 0.0000
7 C K -0.7265
8 T K -0.2849
9 S K 0.4535
10 I K 1.1941
11 C K 0.3390
12 S K 0.3952
13 L K 0.4639
14 Y K 0.5758
15 Q K -0.5139
16 L K 0.0000
17 E K -1.1888
18 N K -1.5790
19 Y K -0.4373
20 C K -1.0702
21 N K -1.5199
1 F L 1.3395
2 V L 0.1815
3 N L -1.1226
4 Q L -1.1598
5 H L -0.5960
6 L L 0.0000
7 C L 0.0000
8 G L 0.0000
9 S L 0.0000
10 H L -0.3294
11 L L 0.0000
12 V L 0.0000
13 E L -0.3737
14 A L 0.0000
15 L L 0.0000
16 Y L -0.3601
17 L L -0.0990
18 V L 0.0000
19 C L 0.0000
20 G L -1.4630
21 E L -2.8546
22 R L -2.5246
23 G L 0.0000
24 F L 0.0000
25 F L 1.8694
26 Y L 0.0000
27 T L -0.7568
28 P L -1.7042
29 K L -2.5193
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 -0.1459 4.7509 View CSV PDB
4.5 -0.1938 4.7509 View CSV PDB
5.0 -0.2556 4.7509 View CSV PDB
5.5 -0.319 4.7509 View CSV PDB
6.0 -0.3728 4.7509 View CSV PDB
6.5 -0.4067 4.7509 View CSV PDB
7.0 -0.4168 4.7509 View CSV PDB
7.5 -0.4095 4.7509 View CSV PDB
8.0 -0.3938 4.7509 View CSV PDB
8.5 -0.3752 4.7509 View CSV PDB
9.0 -0.356 4.7507 View CSV PDB