Project name: 6b745dd31dbaeba

Status: done

Started: 2026-03-12 00:51:59
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASWMYWVRQAPGKGLEWVSEITKYPDSVKGRFTISRDNAKNTLYLQMNSLRPEDTAVYYCARRGQGTLVTVSS
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                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6b745dd31dbaeba/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)
Show buried residues
Minimal score value
-3.1592
Maximal score value
1.5961
Average score
-0.7993
Total score value
-76.7318
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 -1.2434
2 V A 0.4761
3 Q A -1.0504
4 L A 0.0000
5 V A 0.7883
6 E A 0.0000
7 S A -0.1856
8 G A -0.6323
9 G A 0.2548
10 G A 0.7329
11 L A 1.4095
12 V A -0.1467
13 Q A -1.4869
14 P A -1.9416
15 G A -1.7438
16 G A -1.1775
17 S A -1.3266
18 L A -0.8375
19 R A -1.7941
20 L A 0.0000
21 S A -0.3830
22 C A 0.0000
23 A A -0.1299
24 A A -0.0888
25 S A 0.0000
26 W A 0.8817
27 M A 0.9348
28 Y A 0.0971
29 W A 0.0000
30 V A 0.0000
31 R A 0.0000
32 Q A -0.7600
33 A A -1.1068
34 P A -1.1419
35 G A -1.6024
36 K A -2.2883
37 G A -1.3262
38 L A -0.1975
39 E A -0.6306
40 W A -0.3157
41 V A 0.0000
42 S A 0.0000
43 E A -0.7321
44 I A 0.5976
45 T A -0.4524
46 K A -2.0240
47 Y A -1.8209
48 P A -1.9481
49 D A -2.7656
50 S A -1.8221
51 V A 0.0000
52 K A -2.9518
53 G A -1.9434
54 R A -1.9200
55 F A 0.0000
56 T A -1.0625
57 I A 0.0000
58 S A -0.5409
59 R A -1.5324
60 D A -2.4387
61 N A -2.8015
62 A A -2.0532
63 K A -2.9869
64 N A -2.7446
65 T A -1.5399
66 L A 0.0000
67 Y A -0.6749
68 L A 0.0000
69 Q A -1.4834
70 M A 0.0000
71 N A -2.2279
72 S A -1.7420
73 L A 0.0000
74 R A -3.1592
75 P A -2.3570
76 E A -2.6239
77 D A 0.0000
78 T A -0.6118
79 A A 0.0000
80 V A 0.8111
81 Y A 0.0000
82 Y A 0.0000
83 C A 0.0000
84 A A -1.1232
85 R A -2.7763
86 R A -3.0093
87 G A -1.6737
88 Q A -1.4776
89 G A 0.0000
90 T A 0.6043
91 L A 1.5961
92 V A 0.0000
93 T A 0.2261
94 V A 0.0000
95 S A -0.9685
96 S A -0.6150
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 -0.7471 3.0235 View CSV PDB
4.5 -0.7912 2.9983 View CSV PDB
5.0 -0.8413 2.9612 View CSV PDB
5.5 -0.8875 2.9184 View CSV PDB
6.0 -0.9179 2.8765 View CSV PDB
6.5 -0.9228 2.8424 View CSV PDB
7.0 -0.9028 2.8212 View CSV PDB
7.5 -0.8672 2.8115 View CSV PDB
8.0 -0.8236 2.8079 View CSV PDB
8.5 -0.7744 2.8067 View CSV PDB
9.0 -0.72 2.8062 View CSV PDB