Project name: ljqfvn

Status: done

Started: 2026-01-26 14:26:08
Chain sequence(s) A: GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
C: GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
B: GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
E: GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
D: GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
G: GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
F: GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
I: GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
H: GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
R: GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
input PDB
Selected Chain(s) A,C,B,E,D,G,F,I,H,R
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                                          (00:07:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4e186de4926c15c/tmp/folded.pdb                (00:07:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:00)
Show buried residues
Minimal score value
-3.4478
Maximal score value
2.63
Average score
-0.6066
Total score value
-206.2383
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
9 G R -0.8523
10 Y R -0.6053
11 E R -1.4187
12 V R 0.0000
13 H R -1.7983
14 H R -2.0185
15 Q R 0.0000
16 K R -2.2540
17 L R 0.0000
18 V R 0.0000
19 F R 0.0000
20 F R 0.0000
21 A R -1.1870
22 E R -2.6104
23 D R -2.8448
24 V R 0.0000
25 G R -1.5133
26 S R -1.4097
27 N R 0.0000
28 K R -2.5865
29 G R 0.0000
30 A R 0.0000
31 I R 0.0000
32 I R 0.0000
33 G R 0.0000
34 L R 0.0000
35 M R 0.0000
36 V R 0.0000
37 G R 0.0000
38 G R 0.5466
39 V R 1.0491
40 V R 0.0000
41 I R 1.6551
42 A R 0.2117
9 G A -0.8779
10 Y A -0.7644
11 E A -1.8237
12 V A 0.0000
13 H A -1.9327
14 H A -1.9672
15 Q A 0.0000
16 K A -2.0012
17 L A 0.0000
18 V A 0.0000
19 F A 0.0000
20 F A 0.0000
21 A A -1.1701
22 E A -2.5867
23 D A -2.8715
24 V A 0.0000
25 G A -1.7166
26 S A -1.4823
27 N A 0.0000
28 K A -2.7689
29 G A 0.0000
30 A A 0.0000
31 I A 0.0000
32 I A 0.0000
33 G A 0.0000
34 L A 0.0000
35 M A 0.0000
36 V A 0.0000
37 G A 0.0000
38 G A -0.1277
39 V A 0.0000
40 V A 0.0000
41 I A 0.0000
42 A A -0.0651
9 G B -0.9206
10 Y B -0.5802
11 E B -1.3757
12 V B 0.0000
13 H B -1.4676
14 H B -1.7507
15 Q B 0.0000
16 K B -2.0464
17 L B 0.0000
18 V B 0.0000
19 F B 0.0000
20 F B 0.0000
21 A B -1.1345
22 E B -2.5843
23 D B -2.7688
24 V B 0.0000
25 G B -1.3738
26 S B -1.2090
27 N B 0.0000
28 K B -1.9845
29 G B 0.0000
30 A B 0.0000
31 I B 0.0000
32 I B 0.0000
33 G B 0.0000
34 L B 0.0000
35 M B 0.0000
36 V B 0.0000
37 G B 0.0000
38 G B 0.0000
39 V B 0.0000
40 V B 0.0000
41 I B 0.0000
42 A B -0.5313
9 G C -0.8664
10 Y C -0.6421
11 E C -1.3411
12 V C 0.0000
13 H C -1.6018
14 H C -1.6988
15 Q C 0.0000
16 K C -2.0954
17 L C 0.0000
18 V C 0.0000
19 F C 0.0000
20 F C 0.0000
21 A C -1.1130
22 E C -2.5587
23 D C -2.6411
24 V C 0.0000
25 G C -1.4167
26 S C -1.2673
27 N C 0.0000
28 K C -2.0089
29 G C 0.0000
30 A C 0.0000
31 I C 0.0000
32 I C 0.0000
33 G C 0.0000
34 L C 0.0000
35 M C 0.0000
36 V C 0.0000
37 G C 0.0000
38 G C -0.3005
39 V C 0.0000
40 V C 0.0000
41 I C 0.0000
42 A C -0.6475
9 G D -0.6548
10 Y D -0.0490
11 E D -1.6875
12 V D -0.7720
13 H D -1.4744
14 H D -2.0384
15 Q D -2.0887
16 K D -2.4953
17 L D -0.6003
18 V D 0.0514
19 F D 0.7369
20 F D -0.1682
21 A D -0.9034
22 E D -2.6830
23 D D -2.6450
24 V D -1.0016
25 G D -1.2210
26 S D -1.2683
27 N D -1.6557
28 K D -2.5264
29 G D -1.3423
30 A D -0.0804
31 I D 0.3909
32 I D 0.8816
33 G D 0.7227
34 L D 1.2521
35 M D 0.0000
36 V D 1.9497
37 G D 0.8495
38 G D 0.7768
39 V D 2.3258
40 V D 0.0000
41 I D 2.6300
42 A D 0.7314
9 G E -0.6593
10 Y E -0.3365
11 E E -1.8060
12 V E -1.0848
13 H E -1.7485
14 H E -1.9588
15 Q E -1.9795
16 K E -2.1560
17 L E -0.4246
18 V E 0.1951
19 F E 0.6853
20 F E -0.1514
21 A E -0.8735
22 E E -2.6825
23 D E -2.6421
24 V E -1.0073
25 G E -1.2065
26 S E -1.3098
27 N E -1.7567
28 K E -2.6685
29 G E -1.4937
30 A E -0.1581
31 I E 0.2951
32 I E 0.7775
33 G E 0.5644
34 L E 0.7881
35 M E 0.0000
36 V E 0.6485
37 G E -0.0001
38 G E -0.0340
39 V E 1.4350
40 V E 0.0000
41 I E 2.3982
42 A E 0.4987
9 G F -0.7863
10 Y F -0.5247
11 E F -1.4272
12 V F 0.0000
13 H F -1.7313
14 H F -1.9901
15 Q F 0.0000
16 K F -2.2965
17 L F 0.0000
18 V F 0.0000
19 F F 0.0000
20 F F 0.0000
21 A F -1.3025
22 E F -2.9203
23 D F -3.1858
24 V F 0.0000
25 G F -1.6783
26 S F -1.4092
27 N F 0.0000
28 K F -2.8855
29 G F 0.0000
30 A F 0.0000
31 I F 0.0000
32 I F 0.0000
33 G F 0.0000
34 L F 0.0000
35 M F 0.0000
36 V F 0.0000
37 G F 0.0000
38 G F -0.1878
39 V F 0.0000
40 V F 0.0000
41 I F 0.0000
42 A F -0.4089
9 G G -0.7919
10 Y G -0.6233
11 E G -1.6314
12 V G 0.0000
13 H G -1.9414
14 H G -2.1881
15 Q G -2.2948
16 K G -2.3364
17 L G 0.0000
18 V G 0.0000
19 F G 0.0000
20 F G 0.0000
21 A G -1.2493
22 E G -2.9253
23 D G -3.1639
24 V G 0.0000
25 G G -1.6682
26 S G -1.3901
27 N G 0.0000
28 K G -2.7229
29 G G 0.0000
30 A G 0.0000
31 I G 0.0000
32 I G 0.0000
33 G G 0.0000
34 L G 0.0000
35 M G 0.0000
36 V G 0.0000
37 G G 0.0000
38 G G -0.1542
39 V G 0.0000
40 V G 0.0000
41 I G 0.0000
42 A G -0.3529
9 G H -0.4278
10 Y H 0.1180
11 E H -1.4620
12 V H -0.9020
13 H H -2.0323
14 H H -2.3214
15 Q H -2.4749
16 K H -2.5992
17 L H -0.5812
18 V H 0.2497
19 F H 0.7899
20 F H -0.0288
21 A H -0.9585
22 E H -2.9654
23 D H -3.4478
24 V H -1.6704
25 G H -1.8620
26 S H -1.4978
27 N H 0.0000
28 K H -2.4122
29 G H -1.0527
30 A H -0.2232
31 I H 0.4223
32 I H 0.7881
33 G H 0.6140
34 L H 0.6437
35 M H 0.7756
36 V H 0.0000
37 G H -0.2453
38 G H -0.1816
39 V H 0.3532
40 V H 0.7550
41 I H 0.0000
42 A H 0.0082
9 G I -0.4691
10 Y I 0.0596
11 E I -1.5252
12 V I -0.9915
13 H I -2.2640
14 H I -2.4900
15 Q I -2.6935
16 K I -2.4525
17 L I 0.0726
18 V I 0.7275
19 F I 1.1592
20 F I 0.1491
21 A I -0.8196
22 E I -2.9207
23 D I -3.3335
24 V I -1.6599
25 G I -1.9374
26 S I -1.4953
27 N I 0.0000
28 K I -2.4217
29 G I -1.0226
30 A I -0.1786
31 I I 0.4640
32 I I 0.8582
33 G I 0.7365
34 L I 0.8089
35 M I 0.8528
36 V I 0.5521
37 G I -0.2385
38 G I -0.2815
39 V I 0.3888
40 V I 0.8675
41 I I 0.7760
42 A I 0.1095
Download PDB file
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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 -0.5914 3.7855 View CSV PDB
4.5 -0.6502 3.7855 View CSV PDB
5.0 -0.7208 3.7855 View CSV PDB
5.5 -0.7831 3.7855 View CSV PDB
6.0 -0.8205 3.7855 View CSV PDB
6.5 -0.8272 3.7855 View CSV PDB
7.0 -0.8093 3.7855 View CSV PDB
7.5 -0.7779 3.7855 View CSV PDB
8.0 -0.7411 3.7855 View CSV PDB
8.5 -0.7009 3.7855 View CSV PDB
9.0 -0.6558 3.7855 View CSV PDB