Project name: 72d4946fddaa4cd

Status: done

Started: 2026-02-06 07:56:06
Chain sequence(s) A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAEA
B: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYLDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAEA
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]                                                (00:00:01)
[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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/72d4946fddaa4cd/tmp/folded.pdb                (00:02:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:34)
Show buried residues
Minimal score value
-4.0961
Maximal score value
3.428
Average score
-0.361
Total score value
-64.2569
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 M A 0.6431
2 R A -0.4908
3 F A 1.4335
4 P A 1.0783
5 S A 1.5166
6 I A 3.0504
7 F A 3.0653
8 T A 2.2521
9 A A 2.5277
10 V A 3.4280
11 L A 3.4111
12 F A 3.2721
13 A A 1.6835
14 A A 0.7677
15 S A 0.2903
16 S A 0.2282
17 A A 0.6930
18 L A 1.5092
19 A A 1.1021
20 A A 0.5528
21 P A -0.1373
22 V A 0.7673
23 N A -0.8604
24 T A -1.1610
25 T A -1.2224
26 T A -2.0578
27 E A -3.2639
28 D A -3.6186
29 E A -3.5013
30 T A -2.2104
31 A A -1.6006
32 Q A -1.5073
33 I A -0.2465
34 P A -0.2862
35 A A -0.3560
36 E A -1.0690
37 A A 0.0000
38 V A 1.4622
39 I A 2.1922
40 G A 1.7980
41 Y A 1.6666
42 S A -0.3960
43 D A -2.3310
44 L A -1.7557
45 E A -2.8286
46 G A -1.8966
47 D A -1.5640
48 F A 0.6441
49 D A 0.1380
50 V A 0.6146
51 A A 0.8166
52 V A 0.9437
53 L A 1.0153
54 P A 0.5227
55 F A 0.3099
56 S A -1.0829
57 N A -1.6312
58 S A -1.1499
59 T A -1.2706
60 N A -2.1680
61 N A -2.2604
62 G A 0.0000
63 L A 0.0000
64 L A 0.0000
65 F A 1.8115
66 I A 0.0000
67 N A 0.6270
68 T A 0.8514
69 T A 0.9314
70 I A 1.1010
71 A A 0.1613
72 S A 0.3399
73 I A 0.9027
74 A A -0.8201
75 A A -1.4323
76 K A -2.3461
77 E A -2.7607
78 E A -3.1165
79 G A -2.3199
80 V A -2.0920
81 S A -2.3694
82 L A -2.0237
83 E A -3.4091
84 K A -3.6994
85 R A -3.9877
86 E A -3.9388
87 A A -3.0191
88 E A -3.5270
89 A A -2.0333
1 M B 0.6474
2 R B -0.4904
3 F B 1.4361
4 P B 1.0717
5 S B 1.5041
6 I B 3.0488
7 F B 3.0656
8 T B 2.2555
9 A B 2.5278
10 V B 3.4274
11 L B 3.4103
12 F B 3.2687
13 A B 1.6953
14 A B 0.7627
15 S B 0.2969
16 S B 0.2228
17 A B 0.6927
18 L B 1.5027
19 A B 1.1066
20 A B 0.8074
21 P B 0.2845
22 V B 0.8370
23 N B -0.8059
24 T B -1.1366
25 T B -1.2321
26 T B -2.2793
27 E B -3.2906
28 D B -3.6092
29 E B -3.4981
30 T B -2.2238
31 A B -1.5968
32 Q B -1.4958
33 I B -0.2525
34 P B -0.2652
35 A B -0.3178
36 E B -1.0301
37 A B 0.0000
38 V B 1.5604
39 I B 2.2740
40 G B 1.9219
41 Y B 1.8365
42 L B 0.0314
43 D B -2.2049
44 L B -1.7906
45 E B -2.8442
46 G B -1.9333
47 D B -1.6032
48 F B 0.5230
49 D B 0.0951
50 V B 0.5069
51 A B 0.7587
52 V B 0.9061
53 L B 1.0833
54 P B 0.6857
55 F B 0.7712
56 S B -0.6336
57 N B -1.5253
58 S B -1.1496
59 T B -1.2691
60 N B -2.0874
61 N B -2.2180
62 G B -1.1365
63 L B 0.0000
64 L B 1.4607
65 F B 1.6689
66 I B 0.0000
67 N B 0.5814
68 T B 0.6832
69 T B 0.9385
70 I B 1.0987
71 A B 0.1548
72 S B 0.1236
73 I B 0.8702
74 A B -0.6924
75 A B -1.2705
76 K B -2.0220
77 E B -2.3385
78 E B -2.8069
79 G B -1.7839
80 V B -1.0045
81 S B -1.9648
82 L B -1.9825
83 E B -3.2375
84 K B -3.8829
85 R B -4.0862
86 E B -4.0961
87 A B -3.2086
88 E B -3.5515
89 A B -2.1173
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 0.8237 6.0851 View CSV PDB
4.5 0.6953 6.0851 View CSV PDB
5.0 0.519 6.0851 View CSV PDB
5.5 0.3208 6.0851 View CSV PDB
6.0 0.1317 6.0851 View CSV PDB
6.5 -0.0196 6.0851 View CSV PDB
7.0 -0.1163 6.0851 View CSV PDB
7.5 -0.1648 6.0851 View CSV PDB
8.0 -0.1842 6.0851 View CSV PDB
8.5 -0.187 6.0851 View CSV PDB
9.0 -0.1767 6.0851 View CSV PDB