Project name: 39006f98e36bbb2

Status: done

Started: 2025-12-11 14:28:11
Chain sequence(s) A: MTILSTFTSFSNPPKLNKSSFSSSTGSSLSMGSNSFAWGGGWGGFGGPKGGSFNVDIAGNLIWGVYGFIRGGVGLVKWRGLQKGCKQP
B: QQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQ
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.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/39006f98e36bbb2/tmp/folded.pdb                (00:02:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:55)
Show buried residues
Minimal score value
-3.7323
Maximal score value
1.4282
Average score
-1.0803
Total score value
-144.7638
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 0.0297
2 T A 0.2396
3 I A 0.0000
4 L A 1.4282
5 S A 0.7567
6 T A 0.7313
7 F A 0.7167
8 T A 0.0529
9 S A -0.1377
10 F A 0.0000
11 S A -1.2775
12 N A -1.6314
13 P A -1.8073
14 P A -1.6339
15 K A -3.0762
16 L A 0.0000
17 N A -3.2213
18 K A -3.0249
19 S A -2.0095
20 S A -0.6977
21 F A 0.1012
22 S A -0.2659
23 S A -0.3413
24 S A -0.4602
25 T A -0.5449
26 G A -0.6545
27 S A -0.4609
28 S A -0.2329
29 L A 0.3715
30 S A -0.7029
31 M A 0.0000
32 G A -2.0511
33 S A -1.9067
34 N A -2.0869
35 S A -1.0079
36 F A -0.2305
37 A A -0.1117
38 W A 0.1792
39 G A -0.2337
40 G A -0.5304
41 G A -1.0750
42 W A 0.0000
43 G A -1.3918
44 G A -1.0328
45 F A -0.2924
46 G A -0.7346
47 G A -1.3202
48 P A -1.1635
49 K A -1.8255
50 G A -1.5006
51 G A -1.3718
52 S A -1.1190
53 F A 0.0000
54 N A 0.0000
55 V A 0.0000
56 D A 0.0000
57 I A 0.0000
58 A A -0.8219
59 G A -1.3047
60 N A -1.2201
61 L A -0.2694
62 I A 0.0000
63 W A -0.6370
64 G A 0.0000
65 V A 0.0000
66 Y A 0.0000
67 G A -0.3651
68 F A 0.6039
69 I A 1.1515
70 R A -0.9582
71 G A -0.8502
72 G A -0.4531
73 V A -0.4809
74 G A 0.0000
75 L A -0.3900
76 V A 0.0000
77 K A -1.0900
78 W A 0.0000
79 R A -2.3384
80 G A -1.9036
81 L A 0.0000
82 Q A -1.6633
83 K A -2.1255
84 G A -1.7167
85 C A -1.5946
86 K A -2.3691
87 Q A -2.0645
88 P A -1.4928
1 Q B -2.5417
2 Q B -3.3746
3 Q B -3.4162
4 Q B -3.5585
5 Q B -3.7323
6 Q B 0.0000
7 Q B -3.0952
8 Q B -3.2455
9 Q B -2.4781
10 Q B 0.0000
11 Q B -2.3318
12 Q B -1.9102
13 Q B 0.0000
14 Q B -1.4182
15 Q B -1.6708
16 Q B -1.6184
17 Q B 0.0000
18 Q B -1.5669
19 Q B -1.8329
20 Q B 0.0000
21 Q B 0.0000
22 Q B -2.3273
23 Q B -2.5066
24 Q B -2.7783
25 Q B -2.6884
26 Q B -2.4162
27 Q B -2.2519
28 Q B -1.4196
29 Q B -1.7707
30 Q B -1.4927
31 Q B 0.0000
32 Q B 0.0000
33 Q B 0.0000
34 Q B -1.9347
35 Q B 0.0000
36 Q B -2.3500
37 Q B -2.3356
38 Q B -2.1197
39 Q B -2.6380
40 Q B -1.8902
41 Q B -2.1805
42 Q B -1.7642
43 Q B -1.7631
44 Q B -2.1659
45 Q B -1.6198
46 Q B -1.6454
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 -0.8633 1.5934 View CSV PDB
4.5 -0.8626 1.5942 View CSV PDB
5.0 -0.8605 1.5966 View CSV PDB
5.5 -0.8545 1.6034 View CSV PDB
6.0 -0.8402 1.6198 View CSV PDB
6.5 -0.8141 1.65 View CSV PDB
7.0 -0.778 1.6917 View CSV PDB
7.5 -0.7365 1.7391 View CSV PDB
8.0 -0.693 1.7888 View CSV PDB
8.5 -0.6489 1.8391 View CSV PDB
9.0 -0.6049 1.8893 View CSV PDB