Project name: 896b013c06687af

Status: done

Started: 2025-10-25 22:24:44
Chain sequence(s) A: ILGQPASISCRSSQSLVYSDGNTYLNWFQQRPGQSPRRLIYKVSDRDSGVPDRFSGSGSVTDFTLKISRVEAEDVGLYYCMQGTHWPYTFGQ
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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/896b013c06687af/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:20)
Show buried residues
Minimal score value
-2.8743
Maximal score value
2.06
Average score
-0.5792
Total score value
-53.2843
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 I A 2.0600
2 L A 1.4549
3 G A -0.4107
4 Q A -0.9903
5 P A -1.3553
6 A A -0.6276
7 S A -0.5620
8 I A -0.1690
9 S A -1.1772
10 C A -1.4538
11 R A -2.8743
12 S A -1.5283
13 S A -1.3463
14 Q A -1.5305
15 S A -0.3820
16 L A 0.0000
17 V A 0.5877
18 Y A 0.2632
19 S A -0.8065
20 D A -1.9817
21 G A -1.2868
22 N A -1.1501
23 T A -0.2407
24 Y A 0.0382
25 L A 0.0000
26 N A -0.2418
27 W A 0.0000
28 F A -0.3800
29 Q A 0.0000
30 Q A -1.0287
31 R A -1.5947
32 P A -1.0621
33 G A -1.5750
34 Q A -2.2738
35 S A -1.7022
36 P A -1.5743
37 R A -2.1149
38 R A -1.5233
39 L A 0.0000
40 I A 0.0000
41 Y A -0.7864
42 K A -1.2282
43 V A -0.8136
44 S A -1.0201
45 D A -1.5617
46 R A -1.9468
47 D A -1.3621
48 S A -0.9485
49 G A -1.0010
50 V A 0.0000
51 P A -1.3603
52 D A -2.3838
53 R A -2.0249
54 F A 0.0000
55 S A -1.3020
56 G A 0.0000
57 S A -0.9639
58 G A -0.9752
59 S A -0.4834
60 V A 0.2739
61 T A -1.2829
62 D A -2.5464
63 F A 0.0000
64 T A -1.0874
65 L A 0.0000
66 K A -1.4753
67 I A 0.0000
68 S A -2.1301
69 R A -2.4299
70 V A -0.8511
71 E A -1.0132
72 A A -0.1397
73 E A -1.3456
74 D A 0.0000
75 V A 1.1369
76 G A 0.3521
77 L A 1.0028
78 Y A 0.3712
79 Y A 0.2823
80 C A 0.0000
81 M A 0.8803
82 Q A 0.4622
83 G A 0.6486
84 T A 0.0000
85 H A 0.4414
86 W A 1.0940
87 P A 0.9561
88 Y A 1.4445
89 T A 1.3511
90 F A 1.7591
91 G A -0.0520
92 Q A -0.6854
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 -0.4211 4.4836 View CSV PDB
4.5 -0.4743 4.4836 View CSV PDB
5.0 -0.5345 4.4836 View CSV PDB
5.5 -0.5949 4.4994 View CSV PDB
6.0 -0.6492 4.5304 View CSV PDB
6.5 -0.6933 4.5619 View CSV PDB
7.0 -0.727 4.5822 View CSV PDB
7.5 -0.7523 4.5914 View CSV PDB
8.0 -0.7699 4.5946 View CSV PDB
8.5 -0.7795 4.5956 View CSV PDB
9.0 -0.78 4.5954 View CSV PDB