Project name: d62ddb970d3a7b4

Status: done

Started: 2026-03-25 14:38:50
Chain sequence(s) A: TIVNTTDDNFQADVLDAETPVLVDFWAGWCAPCKAIAPVLEDLSSEYAGKVKIVKVDVTSCEETAVKYNIRNIPALLLFKNGEVVAQQIGAVPRSKLVSFIDENV
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]                                                (00:00:02)
[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 A 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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d62ddb970d3a7b4/tmp/folded.pdb                (00:03:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:18)
Show buried residues
Minimal score value
-3.3438
Maximal score value
0.8237
Average score
-1.0394
Total score value
-109.1344
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
4 T A -0.2417
5 I A -0.1523
6 V A -0.0831
7 N A -1.2298
8 T A 0.0000
9 T A -2.3529
10 D A -3.3189
11 D A -3.1555
12 N A -2.5591
13 F A 0.0000
14 Q A -2.4527
15 A A -1.6992
16 D A -1.4636
17 V A 0.0000
18 L A -2.2372
19 D A -2.8405
20 A A -2.3902
21 E A -2.7880
22 T A -1.8047
23 P A -1.1455
24 V A 0.0000
25 L A 0.0000
26 V A 0.0000
27 D A 0.0000
28 F A 0.0000
29 W A -0.2105
30 A A 0.0000
31 G A -0.0178
32 W A 0.8237
33 C A 0.0000
34 A A -0.2425
35 P A -0.3859
36 C A 0.0000
37 K A -1.5642
38 A A -0.8194
39 I A 0.0000
40 A A -1.3262
41 P A -1.6033
42 V A -1.5001
43 L A 0.0000
44 E A -2.9304
45 D A -3.3438
46 L A 0.0000
47 S A -2.0320
48 S A -2.2403
49 E A -2.7457
50 Y A -1.6318
51 A A -1.2305
52 G A -1.3865
53 K A -1.5469
54 V A 0.0000
55 K A -0.9168
56 I A 0.0000
57 V A 0.0000
58 K A -0.6009
59 V A 0.0000
60 D A -0.9885
61 V A -0.8310
62 T A -0.7542
63 S A -1.2475
64 C A 0.0000
65 E A -2.6843
66 E A -3.0035
67 T A 0.0000
68 A A -1.5902
69 V A -0.7290
70 K A -1.9555
71 Y A -0.9891
72 N A -1.6019
73 I A -1.3482
74 R A -2.1669
75 N A -1.8701
76 I A -0.3923
77 P A 0.0000
78 A A 0.0000
79 L A 0.0000
80 L A 0.0000
81 L A 0.0000
82 F A 0.0000
83 K A -1.8025
84 N A -2.8484
85 G A -2.3983
86 E A -1.8738
87 V A -0.3966
88 V A 0.2054
89 A A -0.5820
90 Q A -0.8064
91 Q A -0.4550
92 I A 0.1684
93 G A 0.0873
94 A A -0.0570
95 V A -0.5212
96 P A -1.2721
97 R A -2.1931
98 S A -1.6772
99 K A -2.3902
100 L A 0.0000
101 V A -1.6271
102 S A -1.9846
103 F A 0.0000
104 I A 0.0000
105 D A -2.2371
106 E A -2.2784
107 N A -0.9242
108 V A 0.2486
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 -0.5939 3.3148 View CSV PDB
4.5 -0.6947 3.317 View CSV PDB
5.0 -0.8275 3.3237 View CSV PDB
5.5 -0.9707 3.3414 View CSV PDB
6.0 -1.0999 3.3781 View CSV PDB
6.5 -1.1956 3.4349 View CSV PDB
7.0 -1.2504 3.5039 View CSV PDB
7.5 -1.2715 3.5781 View CSV PDB
8.0 -1.2717 3.6539 View CSV PDB
8.5 -1.2578 3.7301 View CSV PDB
9.0 -1.2301 3.8052 View CSV PDB