Project name: 975816b6e804b5

Status: done

Started: 2025-10-25 22:18:45
Chain sequence(s) A: RKTAPITCGGDNIGIKSVHWYLQRPGQAPVLVVYDDTDRPSGIPERFSGSNSGNTATLTISRVEVGDEADYYCQVWDIVTDHVVFGGGTKLTVL
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                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/975816b6e804b5/tmp/folded.pdb                 (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)
Show buried residues
Minimal score value
-3.6194
Maximal score value
2.565
Average score
-0.5178
Total score value
-48.6695
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 R A -3.5726
2 K A -3.3552
3 T A -2.0865
4 A A 0.0000
5 P A -0.4840
6 I A 0.0000
7 T A -0.3031
8 C A -0.3910
9 G A -1.5771
10 G A -2.0879
11 D A -2.9837
12 N A -2.5161
13 I A 0.0000
14 G A -0.7447
15 I A 1.3880
16 K A 0.4366
17 S A 0.0000
18 V A 0.0000
19 H A -0.4159
20 W A 0.0000
21 Y A 0.8951
22 L A 0.0000
23 Q A -1.1473
24 R A -1.8737
25 P A -1.4571
26 G A -1.4386
27 Q A -1.7047
28 A A -0.6557
29 P A -0.0743
30 V A 1.0431
31 L A 0.9812
32 V A 0.0000
33 V A 0.0000
34 Y A -1.2669
35 D A -2.2858
36 D A -1.7610
37 T A -1.5703
38 D A -2.1448
39 R A -1.8990
40 P A -0.5618
41 S A -0.6923
42 G A -0.7892
43 I A -0.6261
44 P A -1.1889
45 E A -2.2915
46 R A -1.5935
47 F A 0.0000
48 S A -0.9855
49 G A -0.9558
50 S A -0.9367
51 N A -0.8497
52 S A -0.9132
53 G A -1.8010
54 N A -2.7386
55 T A -1.7840
56 A A 0.0000
57 T A -0.4040
58 L A 0.0000
59 T A -0.4779
60 I A 0.0000
61 S A -2.2457
62 R A -3.6194
63 V A 0.0000
64 E A -1.1079
65 V A 1.2991
66 G A 0.0030
67 D A 0.0000
68 E A -1.0161
69 A A 0.0000
70 D A 0.0000
71 Y A 0.0000
72 Y A 0.3202
73 C A 0.0000
74 Q A 1.3147
75 V A 0.0000
76 W A 1.1982
77 D A 1.0621
78 I A 2.2165
79 V A 2.1360
80 T A 0.3169
81 D A -0.7570
82 H A -0.3366
83 V A 1.5025
84 V A 2.2742
85 F A 2.5650
86 G A 0.6703
87 G A -0.0455
88 G A -0.4999
89 T A -1.0474
90 K A -1.9632
91 L A -0.6904
92 T A -0.0649
93 V A 0.7175
94 L A 1.7710
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 -0.1069 5.0476 View CSV PDB
4.5 -0.1744 5.0493 View CSV PDB
5.0 -0.2523 5.0523 View CSV PDB
5.5 -0.3292 5.0562 View CSV PDB
6.0 -0.3956 5.0593 View CSV PDB
6.5 -0.4462 5.0609 View CSV PDB
7.0 -0.4832 5.0615 View CSV PDB
7.5 -0.5121 5.0617 View CSV PDB
8.0 -0.5348 5.0618 View CSV PDB
8.5 -0.5486 5.0618 View CSV PDB
9.0 -0.5492 5.0618 View CSV PDB