Project name: 1_258

Status: done

Started: 2026-02-23 18:09:04
Chain sequence(s) A: DCNEGSACIWCSGACTGCGSCAGNTTCTGSTSCCGATTCTSSSCCTSATTCTGSATCTGANTCTSSSNCVGASACTNATGCTGT
input PDB
Selected Chain(s) A
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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:00:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eea57005d628ba8/tmp/folded.pdb                (00:00:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:56)
Show buried residues
Minimal score value
-3.056
Maximal score value
1.8409
Average score
-0.4474
Total score value
-37.5779
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 D A -2.2784
2 C A -1.5108
3 N A -2.6413
4 E A -3.0560
5 G A -1.8368
6 S A -0.9303
7 A A -0.1032
8 C A 0.0000
9 I A 1.8237
10 W A 1.8409
11 C A 0.6853
12 S A 0.0888
13 G A -0.3373
14 A A -0.5850
15 C A 0.0000
16 T A -1.6326
17 G A -1.7531
18 C A 0.0000
19 G A -0.7347
20 S A -0.0318
21 C A 0.0000
22 A A 0.3334
23 G A -0.0823
24 N A 0.0000
25 T A -0.3303
26 T A -0.2388
27 C A 0.0000
28 T A -0.6091
29 G A -0.9697
30 S A 0.0000
31 T A -0.3409
32 S A 0.0272
33 C A 0.0000
34 C A -0.0763
35 G A -0.5641
36 A A 0.0000
37 T A -0.4097
38 T A -0.1821
39 C A 0.0000
40 T A -0.4020
41 S A -0.6146
42 S A 0.0000
43 S A -0.1467
44 C A -0.0048
45 C A 0.0000
46 T A -0.2920
47 S A -0.7410
48 A A 0.0000
49 T A -0.7244
50 T A -0.4952
51 C A 0.0000
52 T A -0.4853
53 G A -0.7202
54 S A 0.0000
55 A A -0.4741
56 T A -0.4410
57 C A 0.0000
58 T A -0.5827
59 G A -0.9561
60 A A 0.0000
61 N A -1.4093
62 T A -0.7269
63 C A 0.0000
64 T A -0.5630
65 S A -0.8692
66 S A 0.0000
67 S A -0.9195
68 N A -1.2557
69 C A 0.0000
70 V A -0.2267
71 G A -0.8137
72 A A 0.0000
73 S A -0.6892
74 A A -0.3084
75 C A -0.3884
76 T A -0.6089
77 N A -1.3887
78 A A -0.9914
79 T A -0.7180
80 G A -0.6863
81 C A -0.3269
82 T A -0.3787
83 G A -0.5216
84 T A -0.2720
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.0426 4.5044 View CSV PDB
4.5 0.0244 4.5044 View CSV PDB
5.0 0.0006 4.5044 View CSV PDB
5.5 -0.0256 4.5044 View CSV PDB
6.0 -0.0513 4.5044 View CSV PDB
6.5 -0.0743 4.5044 View CSV PDB
7.0 -0.0931 4.5044 View CSV PDB
7.5 -0.1083 4.5044 View CSV PDB
8.0 -0.1214 4.5044 View CSV PDB
8.5 -0.1329 4.5044 View CSV PDB
9.0 -0.142 4.5044 View CSV PDB