Project name: 36621f4b2ea2ee9

Status: done

Started: 2025-10-25 23:00:19
Chain sequence(s) A: DIQMTQSPSTLSASVGDRVTITCRASQTISSWLAWYQQKPGRAPKLLIYKASTLENGVPSRFSGSGSGTEFTLTISSLQPDDFATYYCQQYNSYPYTFGQGTKVEIK
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                                          (00:01:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/36621f4b2ea2ee9/tmp/folded.pdb                (00:01:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:26)
Show buried residues
Minimal score value
-2.5959
Maximal score value
1.0845
Average score
-0.586
Total score value
-62.6983
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 D A -1.8477
2 I A -1.3486
3 Q A -1.8330
4 M A 0.0000
5 T A -0.9483
6 Q A 0.0000
7 S A -0.6822
8 P A -0.5659
9 S A -0.8032
10 T A -0.7966
11 L A -0.4788
12 S A -0.7271
13 A A 0.0000
14 S A -0.2112
15 V A 0.3758
16 G A -0.7677
17 D A -1.5341
18 R A -2.2096
19 V A 0.0000
20 T A -0.5824
21 I A 0.0000
22 T A -0.6057
23 C A 0.0000
24 R A -1.9263
25 A A 0.0000
26 S A -1.7630
27 Q A -2.0157
28 T A -1.1101
29 I A 0.0000
30 S A -0.7079
31 S A -0.6106
32 W A 0.0458
33 L A 0.0000
34 A A 0.0000
35 W A 0.0000
36 Y A -0.1272
37 Q A 0.0000
38 Q A -1.5653
39 K A -1.8671
40 P A -1.2771
41 G A -1.6386
42 R A -2.5959
43 A A -1.6137
44 P A -1.5301
45 K A -1.9063
46 L A -0.5120
47 L A 0.0000
48 I A 0.0000
49 Y A -0.0323
50 K A -0.9266
51 A A 0.0000
52 S A -0.5698
53 T A -0.4297
54 L A -0.2186
55 E A -1.0279
56 N A -1.4917
57 G A -1.0810
58 V A -0.7288
59 P A -0.5462
60 S A -0.4378
61 R A -0.8820
62 F A 0.0000
63 S A -0.3226
64 G A -0.4199
65 S A -0.8877
66 G A -1.2636
67 S A -1.0887
68 G A -1.0140
69 T A -1.5729
70 E A -2.1061
71 F A 0.0000
72 T A -0.7024
73 L A 0.0000
74 T A -0.6087
75 I A 0.0000
76 S A -1.3412
77 S A -1.1709
78 L A 0.0000
79 Q A -1.1252
80 P A -0.9233
81 D A -1.9259
82 D A 0.0000
83 F A -0.5356
84 A A 0.0000
85 T A -0.8803
86 Y A 0.0000
87 Y A -0.0126
88 C A 0.0000
89 Q A 0.0000
90 Q A 0.0000
91 Y A 0.6569
92 N A 0.1011
93 S A 0.3091
94 Y A 1.0845
95 P A 0.7765
96 Y A 1.0156
97 T A 0.3917
98 F A 0.8603
99 G A 0.0000
100 Q A -1.1323
101 G A 0.0000
102 T A 0.0000
103 K A -1.3544
104 V A 0.0000
105 E A -0.7401
106 I A 0.7647
107 K A -0.8705
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 -0.5444 2.3738 View CSV PDB
4.5 -0.578 2.3738 View CSV PDB
5.0 -0.6173 2.3738 View CSV PDB
5.5 -0.653 2.3738 View CSV PDB
6.0 -0.6766 2.3738 View CSV PDB
6.5 -0.6822 2.3738 View CSV PDB
7.0 -0.6707 2.3738 View CSV PDB
7.5 -0.6485 2.3738 View CSV PDB
8.0 -0.6208 2.3738 View CSV PDB
8.5 -0.5893 2.3737 View CSV PDB
9.0 -0.5531 2.3734 View CSV PDB