Project name: aa45a9ed596913b

Status: done

Started: 2026-03-03 05:53:19
Chain sequence(s) A: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
C: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
B: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
E: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
D: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
G: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
F: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
I: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
H: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
K: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
J: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
L: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
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]                                                (00:00:02)
[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.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:09:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/aa45a9ed596913b/tmp/folded.pdb                (00:09:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:32)
Show buried residues
Minimal score value
-4.3993
Maximal score value
2.8299
Average score
-0.4047
Total score value
-155.3885
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
11 E A -1.8780
12 V A 0.2005
13 H A -1.1635
14 H A -1.9660
15 Q A -2.8242
16 K A -2.4849
17 L A -0.2568
18 V A 1.2956
19 F A 2.3300
20 F A 1.1306
21 A A -1.1107
22 E A -3.2357
23 D A -3.5320
24 V A -1.7376
25 G A -1.2423
26 S A -1.2552
27 N A -1.6080
28 K A -1.8622
29 G A -0.4650
30 A A 0.3433
31 I A 1.6039
32 I A 1.6826
33 G A 1.0227
34 L A 2.1958
35 M A 1.8689
36 V A 2.2692
37 G A 0.8323
38 G A 0.7417
39 V A 2.0546
40 V A 2.6728
41 I A 0.0000
42 A A 0.4196
11 E B -2.7538
12 V B -1.0511
13 H B -1.4063
14 H B -1.6007
15 Q B -2.5885
16 K B -2.4410
17 L B 0.0000
18 V B 0.8761
19 F B 0.0000
20 F B 0.0000
21 A B -1.5838
22 E B -3.6125
23 D B -4.3993
24 V B 0.0000
25 G B -1.7235
26 S B -1.1747
27 N B 0.0000
28 K B -1.2248
29 G B 0.0000
30 A B 0.0000
31 I B 0.0000
32 I B 0.0000
33 G B 1.1935
34 L B 1.5666
35 M B 0.0000
36 V B 1.5493
37 G B 0.4332
38 G B 0.8101
39 V B 1.5297
40 V B 2.3576
41 I B 0.0000
42 A B 0.6324
11 E C -3.1672
12 V C -1.0311
13 H C -1.3374
14 H C -1.2918
15 Q C -2.1001
16 K C -2.1654
17 L C 0.0000
18 V C 0.2739
19 F C 0.0000
20 F C 0.0000
21 A C -1.6627
22 E C -3.4274
23 D C -4.2549
24 V C 0.0000
25 G C -1.6652
26 S C -0.8966
27 N C 0.0000
28 K C -0.7234
29 G C 0.0000
30 A C 0.0000
31 I C 0.3318
32 I C 0.0000
33 G C 0.7589
34 L C 1.3783
35 M C 0.0000
36 V C 1.3155
37 G C -0.0181
38 G C 0.0957
39 V C 0.9335
40 V C 1.8773
41 I C 0.0000
42 A C 0.5188
11 E D -2.9604
12 V D -0.7764
13 H D -1.0685
14 H D -0.9323
15 Q D -1.8718
16 K D -1.8505
17 L D 0.0000
18 V D 0.3323
19 F D 0.0000
20 F D 0.0000
21 A D -1.5767
22 E D -3.2289
23 D D -4.2426
24 V D 0.0000
25 G D -1.6583
26 S D -0.8753
27 N D 0.0000
28 K D -0.6946
29 G D 0.0000
30 A D 0.0000
31 I D 0.0000
32 I D 0.0000
33 G D 0.7256
34 L D 1.4334
35 M D 0.0000
36 V D 1.1546
37 G D -0.0780
38 G D 0.2084
39 V D 0.0000
40 V D 1.6693
41 I D 0.0000
42 A D 0.4932
11 E E -2.7765
12 V E -0.4251
13 H E -0.7860
14 H E -0.7179
15 Q E -1.6855
16 K E -1.9515
17 L E -0.5297
18 V E 0.4194
19 F E 0.0000
20 F E 0.0000
21 A E 0.0000
22 E E -3.1512
23 D E -4.1741
24 V E 0.0000
25 G E -1.7312
26 S E -1.0408
27 N E 0.0000
28 K E -0.9467
29 G E 0.0000
30 A E 0.0000
31 I E 0.0000
32 I E 0.0000
33 G E 0.7482
34 L E 1.4929
35 M E 0.0000
36 V E 1.1816
37 G E -0.0541
38 G E -0.0180
39 V E 0.0000
40 V E 1.5489
41 I E 0.0000
42 A E 0.3516
11 E F -2.6588
12 V F -0.1901
13 H F -0.6410
14 H F -0.6355
15 Q F -1.6519
16 K F -1.7518
17 L F -0.4879
18 V F 0.2762
19 F F 0.0000
20 F F 0.0000
21 A F -1.4879
22 E F -3.0686
23 D F -4.0101
24 V F 0.0000
25 G F -1.7361
26 S F -1.1315
27 N F 0.0000
28 K F -1.6063
29 G F 0.0000
30 A F 0.0000
31 I F 0.0000
32 I F 0.0000
33 G F 0.7219
34 L F 1.4230
35 M F 0.0000
36 V F 1.1910
37 G F -0.1450
38 G F 0.0768
39 V F 0.0000
40 V F 1.3855
41 I F 0.0000
42 A F 0.3455
11 E G -2.5980
12 V G -0.0645
13 H G -0.5481
14 H G -0.5791
15 Q G -1.5294
16 K G -1.8993
17 L G -0.5008
18 V G 0.2987
19 F G 0.0000
20 F G 0.0000
21 A G 0.0000
22 E G -3.1169
23 D G -4.1377
24 V G 0.0000
25 G G -1.7267
26 S G -1.1348
27 N G 0.0000
28 K G -1.0726
29 G G 0.0000
30 A G 0.0000
31 I G 0.0000
32 I G 0.0000
33 G G 0.6465
34 L G 1.3373
35 M G 0.0000
36 V G 1.1846
37 G G -0.0603
38 G G -0.0291
39 V G 0.0000
40 V G 1.3131
41 I G 0.0000
42 A G 0.4048
11 E H -2.4606
12 V H 0.1602
13 H H -0.4243
14 H H -0.5200
15 Q H -1.5654
16 K H -1.7724
17 L H -0.5007
18 V H 0.1923
19 F H 0.0000
20 F H 0.0000
21 A H 0.0000
22 E H -3.2568
23 D H -4.2289
24 V H 0.0000
25 G H -1.8362
26 S H -1.0620
27 N H 0.0000
28 K H -1.0423
29 G H 0.0000
30 A H 0.0000
31 I H 0.0000
32 I H 0.0000
33 G H 0.6822
34 L H 1.3885
35 M H 0.0000
36 V H 1.2436
37 G H -0.0780
38 G H 0.1023
39 V H 0.0000
40 V H 1.3778
41 I H 0.0000
42 A H 0.3634
11 E I -2.3715
12 V I 0.2227
13 H I -0.3688
14 H I -0.5234
15 Q I -1.5101
16 K I -1.6883
17 L I -0.4157
18 V I 0.2604
19 F I 0.0000
20 F I 0.0000
21 A I -1.5997
22 E I -3.1754
23 D I -4.1969
24 V I 0.0000
25 G I -1.6681
26 S I -1.1403
27 N I 0.0000
28 K I -1.2551
29 G I 0.0000
30 A I 0.0000
31 I I 0.0000
32 I I 0.0000
33 G I 0.6145
34 L I 1.4657
35 M I 0.0000
36 V I 1.1293
37 G I -0.1376
38 G I 0.2090
39 V I 0.0000
40 V I 1.5902
41 I I 0.0000
42 A I 0.3792
11 E J -2.6033
12 V J -0.0308
13 H J -0.8665
14 H J -0.9815
15 Q J -1.8538
16 K J -1.8238
17 L J -0.3542
18 V J 0.2921
19 F J 0.0000
20 F J 0.0000
21 A J -1.6790
22 E J -3.1484
23 D J -4.0134
24 V J 0.0000
25 G J -1.6358
26 S J -1.1323
27 N J 0.0000
28 K J -1.4376
29 G J 0.0000
30 A J 0.0000
31 I J 0.0000
32 I J 0.0000
33 G J 0.5593
34 L J 1.3708
35 M J 0.0000
36 V J 1.1540
37 G J -0.1737
38 G J 0.1540
39 V J 0.0000
40 V J 1.8302
41 I J 0.0000
42 A J 0.3742
11 E K -2.7016
12 V K -1.0498
13 H K -1.6952
14 H K -2.0102
15 Q K -2.8378
16 K K -2.0705
17 L K -0.2915
18 V K 0.7559
19 F K 0.0000
20 F K 0.0000
21 A K -1.1421
22 E K -3.0760
23 D K -3.9305
24 V K 0.0000
25 G K -1.5477
26 S K -1.3067
27 N K 0.0000
28 K K -1.4324
29 G K 0.0000
30 A K 0.0000
31 I K 0.0000
32 I K 0.0000
33 G K 0.9828
34 L K 1.8439
35 M K 0.0000
36 V K 1.5292
37 G K 0.2251
38 G K 0.8271
39 V K 0.0000
40 V K 2.1339
41 I K 0.0000
42 A K 0.6625
11 E L -2.1800
12 V L -0.4828
13 H L -1.9105
14 H L -2.3477
15 Q L -2.9371
16 K L -2.1956
17 L L 0.0586
18 V L 1.5952
19 F L 1.7515
20 F L 1.7695
21 A L -0.2957
22 E L -2.8487
23 D L -3.2305
24 V L -1.3803
25 G L -1.0566
26 S L -1.2129
27 N L 0.0000
28 K L -1.7161
29 G L -0.5756
30 A L 0.0000
31 I L 0.6404
32 I L 1.3412
33 G L 1.1687
34 L L 2.2946
35 M L 1.9101
36 V L 1.8859
37 G L 0.3111
38 G L 0.5039
39 V L 1.8132
40 V L 2.8299
41 I L 2.2258
42 A L 0.8955
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 -0.2928 4.8081 View CSV PDB
4.5 -0.3639 4.7058 View CSV PDB
5.0 -0.4546 4.5679 View CSV PDB
5.5 -0.5426 4.4159 View CSV PDB
6.0 -0.6055 4.272 View CSV PDB
6.5 -0.6326 4.1558 View CSV PDB
7.0 -0.6319 4.1033 View CSV PDB
7.5 -0.6188 4.1033 View CSV PDB
8.0 -0.6022 4.1033 View CSV PDB
8.5 -0.584 4.1033 View CSV PDB
9.0 -0.563 4.1033 View CSV PDB