Project name: c7d862c6dba68fd

Status: done

Started: 2026-07-26 18:30:40
Chain sequence(s) A: EVQLVESGGGLVQAGGSLRLSCAASGRDLSKYFMGWFRQAPGKEREFVAAISWGVHVTHYANSVKGRFTISRNTAANTETLQMNNLKPEDTAIYYCAAGTSEKFRPQVSDDYNYWGQGTQVTVSS
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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c7d862c6dba68fd/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:52)
Show buried residues
Minimal score value
-3.3935
Maximal score value
1.7216
Average score
-0.8181
Total score value
-102.2593
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 E A -2.6355
2 V A 0.0000
3 Q A -1.7395
4 L A 0.0000
5 V A 1.1820
6 E A 0.0000
7 S A -0.4607
8 G A -1.2457
9 G A -0.8296
10 G A -0.1015
11 L A 0.9880
12 V A 0.0000
13 Q A -1.4403
14 A A -1.6668
15 G A -1.8134
16 G A -1.2577
17 S A -1.5170
18 L A -1.0432
19 R A -2.1345
20 L A 0.0000
21 S A -0.4341
22 C A 0.0000
23 A A 0.1540
24 A A 0.0000
25 S A -1.6607
26 G A -2.5091
27 R A -3.3935
28 D A -2.4408
29 L A 0.0000
30 S A -1.5430
31 K A -2.2216
32 Y A 0.0000
33 F A 0.0000
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 -1.8147
40 A A -1.7124
41 P A -1.1996
42 G A -1.6737
43 K A -2.6978
44 E A -3.2088
45 R A -2.4877
46 E A -1.6877
47 F A -0.6907
48 V A 0.0000
49 A A 0.0000
50 A A 0.0000
51 I A 0.0000
52 S A 0.0000
53 W A 0.2112
54 G A 0.2310
55 V A 1.7216
56 H A 0.6975
57 V A 1.4045
58 T A 0.5527
59 H A -0.6721
60 Y A -1.0598
61 A A -1.3262
62 N A -1.9516
63 S A -1.4949
64 V A 0.0000
65 K A -2.4959
66 G A -1.8520
67 R A -1.7053
68 F A 0.0000
69 T A -0.8818
70 I A 0.0000
71 S A -0.5448
72 R A -1.0089
73 N A -1.4619
74 T A -0.9936
75 A A -0.5387
76 A A -0.5535
77 N A -1.1042
78 T A -0.5311
79 E A 0.0000
80 T A -0.8775
81 L A 0.0000
82 Q A -1.1539
83 M A 0.0000
84 N A -1.9706
85 N A -2.3151
86 L A 0.0000
87 K A -2.3681
88 P A -1.7659
89 E A -2.2191
90 D A 0.0000
91 T A -0.8627
92 A A 0.0000
93 I A -0.3897
94 Y A 0.0000
95 Y A -0.1135
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 T A -1.2022
101 S A -1.9908
102 E A -2.7245
103 K A -2.7653
104 F A -1.5517
105 R A -2.3206
106 P A 0.0000
107 Q A -1.5251
108 V A -0.9211
109 S A -1.4788
110 D A -2.1771
111 D A 0.0000
112 Y A 0.0000
113 N A -1.4673
114 Y A -0.8495
115 W A -0.0880
116 G A -0.0886
117 Q A -0.8201
118 G A -0.4471
119 T A -0.6313
120 Q A -0.9584
121 V A 0.0000
122 T A -0.2976
123 V A 0.0000
124 S A -0.7871
125 S A -0.8359
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 -0.8181 1.4906 View CSV PDB
4.5 -0.8554 1.4906 View CSV PDB
5.0 -0.8994 1.4906 View CSV PDB
5.5 -0.9398 1.4906 View CSV PDB
6.0 -0.9659 1.4906 View CSV PDB
6.5 -0.9704 1.4906 View CSV PDB
7.0 -0.9547 1.4906 View CSV PDB
7.5 -0.9271 1.5186 View CSV PDB
8.0 -0.8941 1.5446 View CSV PDB
8.5 -0.8573 1.5543 View CSV PDB
9.0 -0.8171 1.5575 View CSV PDB