Project name: 5e6709a6b5e62c5

Status: done

Started: 2026-03-08 19:44:59
Chain sequence(s) A: MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWD
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                                          (00:02:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5e6709a6b5e62c5/tmp/folded.pdb                (00:02:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:15)
Show buried residues
Minimal score value
-3.9392
Maximal score value
1.4517
Average score
-1.1912
Total score value
-115.5428
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
0 M A 1.2809
1 I A 0.5920
2 Q A -0.9298
3 R A -1.6973
4 T A -1.0952
5 P A 0.0000
6 K A -1.7924
7 I A -0.9070
8 Q A -0.8558
9 V A 0.0000
10 Y A -0.6881
11 S A -1.3436
12 R A -2.5148
13 H A -3.1946
14 P A -2.3979
15 A A -2.1599
16 E A -2.9166
17 N A -3.1528
18 G A -3.0077
19 K A -2.8291
20 S A -2.5922
21 N A -2.2219
22 F A -1.3865
23 L A 0.0000
24 N A 0.0000
25 C A 0.0000
26 Y A 0.1784
27 V A 0.0000
28 S A -0.0760
29 G A -0.5518
30 F A 0.0000
31 H A -0.6272
32 P A -0.5212
33 S A -0.5766
34 D A -1.7314
35 I A -1.1010
36 E A -2.0353
37 V A -1.1866
38 D A -1.8388
39 L A 0.0000
40 L A 0.0000
41 K A -3.1693
42 N A -3.4811
43 G A -2.9203
44 E A -3.9281
45 R A -3.9392
46 I A -2.8080
47 E A -3.4173
48 K A -3.3287
49 V A -2.2156
50 E A -2.7868
51 H A -1.7640
52 S A -0.9444
53 D A -1.0083
54 L A 1.0773
55 S A 0.8827
56 F A 1.4517
57 S A -0.3781
58 K A -1.9285
59 D A -1.8858
60 W A -0.5740
61 S A -0.3956
62 F A 0.6336
63 Y A 1.0650
64 L A 0.0000
65 L A 0.2755
66 Y A -0.0687
67 Y A -0.9593
68 T A 0.0000
69 E A -2.4989
70 F A -0.7441
71 T A -0.5959
72 P A -1.3592
73 T A -1.8587
74 E A -3.0253
75 K A -3.2531
76 D A -2.9776
77 E A -3.8688
78 Y A 0.0000
79 A A 0.0000
80 C A 0.0000
81 R A -1.6575
82 V A 0.0000
83 N A -1.2772
84 H A 0.0000
85 V A 0.7518
86 T A 0.1188
87 L A -0.1917
88 S A -0.5173
89 Q A -1.2425
90 P A -1.1858
91 K A -1.1245
92 I A -0.2747
93 V A -0.5535
94 K A -2.0463
95 W A -1.5227
96 D A -2.2450
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 -1.134 3.1433 View CSV PDB
4.5 -1.2548 3.0494 View CSV PDB
5.0 -1.4047 2.9518 View CSV PDB
5.5 -1.5563 2.8621 View CSV PDB
6.0 -1.6792 2.7938 View CSV PDB
6.5 -1.7455 2.7596 View CSV PDB
7.0 -1.7513 2.7585 View CSV PDB
7.5 -1.7194 2.7784 View CSV PDB
8.0 -1.6706 2.8133 View CSV PDB
8.5 -1.6109 2.8679 View CSV PDB
9.0 -1.5381 2.9508 View CSV PDB