Project name: cb4889a4ac76624

Status: done

Started: 2026-05-13 15:22:21
Chain sequence(s) A: QVKLQESGGGLVQAGGSLRLSCAASGRTGSTYDMGWFRQAPGKERESVAAINWDSARTHYASSVRGRFTISRDNAKKTVYLQMNSLKPEDTAVYTCGAGEGGTWDSWGQGTQVTVSS
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]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cb4889a4ac76624/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:58)
Show buried residues
Minimal score value
-3.9711
Maximal score value
0.9806
Average score
-1.0888
Total score value
-127.3875
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 Q A -2.4184
2 V A -2.2014
3 K A -2.6904
4 L A 0.0000
5 Q A -1.8921
6 E A 0.0000
7 S A -1.0979
8 G A -1.1452
9 G A -0.7140
10 G A -0.0947
11 L A 0.9806
12 V A 0.0000
13 Q A -1.3306
14 A A -1.4439
15 G A -1.3229
16 G A -0.9059
17 S A -1.3229
18 L A -1.0229
19 R A -2.2920
20 L A 0.0000
21 S A -0.9208
22 C A 0.0000
23 A A -1.3233
24 A A 0.0000
25 S A -2.0633
26 G A -2.2019
27 R A -2.7687
28 T A -1.8085
29 G A -1.1384
30 S A -1.0785
31 T A -0.7962
32 Y A 0.0000
33 D A -1.2208
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -2.6142
40 A A -2.1144
41 P A -1.4569
42 G A -2.0722
43 K A -3.6023
44 E A -3.9711
45 R A -3.5284
46 E A -2.8024
47 S A -1.2342
48 V A 0.0000
49 A A 0.0000
50 A A -0.8136
51 I A 0.0000
52 N A -1.4434
53 W A -1.0063
54 D A -1.5110
55 S A -1.4367
56 A A -1.2126
57 R A -2.2897
58 T A -1.4586
59 H A -1.6007
60 Y A -0.9915
61 A A -0.9715
62 S A -1.0115
63 S A -1.0436
64 V A 0.0000
65 R A -2.3394
66 G A -1.6234
67 R A -1.4984
68 F A 0.0000
69 T A -1.1197
70 I A 0.0000
71 S A -0.5967
72 R A -1.2837
73 D A -1.8864
74 N A -2.5025
75 A A -1.7862
76 K A -2.6590
77 K A -2.3174
78 T A 0.0000
79 V A 0.0000
80 Y A -0.7008
81 L A 0.0000
82 Q A -1.6537
83 M A 0.0000
84 N A -1.5037
85 S A -1.1796
86 L A 0.0000
87 K A -2.1137
88 P A -1.7834
89 E A -2.2334
90 D A 0.0000
91 T A -0.8376
92 A A 0.0000
93 V A -0.1187
94 Y A 0.0000
95 T A -0.7728
96 C A 0.0000
97 G A 0.0000
98 A A 0.0000
99 G A 0.0000
100 E A -2.5243
101 G A -1.5590
102 G A -1.4916
103 T A -1.3768
104 W A -1.1173
105 D A -2.0386
106 S A -1.3333
107 W A -0.7434
108 G A -1.1979
109 Q A -1.4664
110 G A 0.0000
111 T A -0.8785
112 Q A -0.8129
113 V A 0.0000
114 T A -0.2442
115 V A 0.0000
116 S A -0.8173
117 S A -0.8540
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 -1.2156 1.4784 View CSV PDB
4.5 -1.2623 1.4784 View CSV PDB
5.0 -1.3167 1.4784 View CSV PDB
5.5 -1.3677 1.4784 View CSV PDB
6.0 -1.403 1.4784 View CSV PDB
6.5 -1.4134 1.4784 View CSV PDB
7.0 -1.4004 1.4784 View CSV PDB
7.5 -1.3735 1.4784 View CSV PDB
8.0 -1.3395 1.4784 View CSV PDB
8.5 -1.3002 1.4784 View CSV PDB
9.0 -1.256 1.4784 View CSV PDB