Project name: 5c3bcdc3a90b67e

Status: done

Started: 2025-10-25 20:28:16
Chain sequence(s) A: AVSVALGQTVRITCQGDSLRSYYASWYQQKPGQAPVLVMYGKNNRPSGIPDRFSGSNSGNTSFLTITGTQAEDEADYYCNSRDISGNHLVFGGGTMLTVL
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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5c3bcdc3a90b67e/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:46)
Show buried residues
Minimal score value
-2.6069
Maximal score value
2.2428
Average score
-0.4547
Total score value
-45.4655
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 A A 0.2725
2 V A 0.2038
3 S A 0.5172
4 V A 0.0000
5 A A 0.6923
6 L A 0.8618
7 G A -0.3244
8 Q A -0.9744
9 T A -1.0533
10 V A 0.0000
11 R A -1.7808
12 I A 0.0000
13 T A -0.7933
14 C A 0.0000
15 Q A -2.2636
16 G A -1.8320
17 D A -2.6069
18 S A 0.0000
19 L A 0.0000
20 R A -2.5132
21 S A -0.9828
22 Y A -0.2668
23 Y A 0.2280
24 A A 0.0000
25 S A 0.2433
26 W A 0.0000
27 Y A 0.8249
28 Q A 0.0553
29 Q A -0.7155
30 K A -1.4702
31 P A -1.3307
32 G A -1.3381
33 Q A -1.4939
34 A A -0.4296
35 P A 0.2319
36 V A 1.6746
37 L A 1.2271
38 V A 0.0000
39 M A 0.0000
40 Y A -0.3119
41 G A -0.8611
42 K A -2.1434
43 N A -2.0990
44 N A -2.0599
45 R A -1.8923
46 P A -0.4889
47 S A -0.6708
48 G A -0.8155
49 I A -0.6086
50 P A -1.2315
51 D A -2.1400
52 R A -1.2522
53 F A 0.0000
54 S A -1.3883
55 G A 0.0000
56 S A -0.9647
57 N A -1.5897
58 S A -1.3740
59 G A -2.0793
60 N A -2.5608
61 T A -1.7233
62 S A 0.0000
63 F A -0.8037
64 L A 0.0000
65 T A -0.8752
66 I A 0.0000
67 T A -1.0625
68 G A -0.7933
69 T A 0.0000
70 Q A -0.8383
71 A A -0.7142
72 E A -2.1639
73 D A 0.0000
74 E A -1.3299
75 A A 0.0000
76 D A -0.7982
77 Y A 0.0000
78 Y A 0.5510
79 C A 0.0000
80 N A 1.2505
81 S A 0.0000
82 R A -0.3805
83 D A -0.0825
84 I A 0.7644
85 S A -0.2207
86 G A -0.6700
87 N A -1.4560
88 H A -0.6645
89 L A 1.3082
90 V A 1.9739
91 F A 2.2428
92 G A 0.5387
93 G A -0.1870
94 G A -0.1335
95 T A -0.0994
96 M A -0.0266
97 L A 0.0000
98 T A 0.3160
99 V A 0.5624
100 L A 1.7185
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 -0.2563 4.3712 View CSV PDB
4.5 -0.2934 4.3628 View CSV PDB
5.0 -0.3357 4.356 View CSV PDB
5.5 -0.3767 4.354 View CSV PDB
6.0 -0.4093 4.361 View CSV PDB
6.5 -0.43 4.3772 View CSV PDB
7.0 -0.4419 4.3935 View CSV PDB
7.5 -0.4502 4.4015 View CSV PDB
8.0 -0.4563 4.4026 View CSV PDB
8.5 -0.4577 4.4019 View CSV PDB
9.0 -0.4526 4.4013 View CSV PDB