Project name: d047e4fa29d8710

Status: done

Started: 2025-10-25 22:56:24
Chain sequence(s) A: CQGDSLRTFYASWYQQKPGQAPVLVIYGKNQRPSGIPARFSGATSGNTASLTITGAQAEDEADYYCNTRDSGGYPVVFGGGTKLTVL
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d047e4fa29d8710/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)
Show buried residues
Minimal score value
-3.1951
Maximal score value
2.2382
Average score
-0.651
Total score value
-56.6367
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 C A -0.2974
2 Q A -1.9622
3 G A -2.3078
4 D A -3.1951
5 S A 0.0000
6 L A 0.0000
7 R A -2.6858
8 T A -1.4672
9 F A -1.0497
10 Y A -0.2202
11 A A 0.0000
12 S A -0.0307
13 W A 0.0000
14 Y A 0.6125
15 Q A -0.3279
16 Q A -1.1499
17 K A -1.8156
18 P A -1.3271
19 G A -1.3512
20 Q A -1.6285
21 A A -0.6329
22 P A -0.1287
23 V A 0.9212
24 L A 0.8595
25 V A 0.0000
26 I A 0.0000
27 Y A -0.7965
28 G A -1.2697
29 K A -2.4183
30 N A -2.7576
31 Q A -2.7540
32 R A -2.1017
33 P A -0.7483
34 S A -0.7752
35 G A -0.6118
36 I A -0.2090
37 P A -0.4004
38 A A -0.3654
39 R A -0.6103
40 F A 0.0000
41 S A -0.9440
42 G A -1.0720
43 A A -0.7868
44 T A -1.0640
45 S A -1.0620
46 G A -1.8824
47 N A -2.2994
48 T A -1.4424
49 A A 0.0000
50 S A -0.3426
51 L A 0.0965
52 T A -0.0279
53 I A -0.1517
54 T A -0.4767
55 G A -0.8166
56 A A -0.8871
57 Q A -1.7573
58 A A -1.2678
59 E A -2.4507
60 D A 0.0000
61 E A -1.7958
62 A A 0.0000
63 D A -1.5002
64 Y A 0.0000
65 Y A 0.2777
66 C A 0.0000
67 N A 0.0000
68 T A 0.0000
69 R A -1.0311
70 D A -1.2254
71 S A -1.5452
72 G A -0.8512
73 G A -0.6668
74 Y A 0.6950
75 P A 0.8355
76 V A 1.7304
77 V A 1.9645
78 F A 2.2382
79 G A 0.7163
80 G A -0.1268
81 G A -0.5990
82 T A -1.1042
83 K A -1.9398
84 L A -0.6323
85 T A -0.1809
86 V A 0.2316
87 L A 1.5106
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 -0.2955 4.6724 View CSV PDB
4.5 -0.3316 4.6522 View CSV PDB
5.0 -0.3733 4.6312 View CSV PDB
5.5 -0.4131 4.6098 View CSV PDB
6.0 -0.4433 4.5885 View CSV PDB
6.5 -0.458 4.5672 View CSV PDB
7.0 -0.4565 4.5463 View CSV PDB
7.5 -0.4435 4.5263 View CSV PDB
8.0 -0.4235 4.5091 View CSV PDB
8.5 -0.3974 4.4968 View CSV PDB
9.0 -0.3652 4.4902 View CSV PDB