Project name: 35e9f9c7c6e6db3

Status: done

Started: 2025-10-25 21:57:51
Chain sequence(s) A: NSLTQPDSVSVSPGQTARITCSGDALPKKYAYWYQQKSGQAPVLVIYEDSKRPSGIPKRFSGSSSGTMATLTISGAQVEDEADYYCYSTDTSGNH
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                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/35e9f9c7c6e6db3/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:09)
Show buried residues
Minimal score value
-2.6702
Maximal score value
1.4558
Average score
-0.8617
Total score value
-81.8604
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 N A -1.6451
2 S A -0.8639
3 L A -0.1267
4 T A -0.2662
5 Q A -0.6939
6 P A -1.1421
7 D A -2.0601
8 S A -1.0406
9 V A -0.1290
10 S A -0.1384
11 V A -0.0964
12 S A -0.3985
13 P A -0.9036
14 G A -1.2080
15 Q A -1.8098
16 T A -1.3467
17 A A 0.0000
18 R A -1.8000
19 I A 0.0000
20 T A -0.4020
21 C A 0.0000
22 S A -0.2962
23 G A -1.1300
24 D A -2.3587
25 A A 0.0000
26 L A 0.0000
27 P A -1.6467
28 K A -2.6176
29 K A -2.0826
30 Y A -1.0182
31 A A 0.0000
32 Y A 0.2296
33 W A 0.0000
34 Y A 0.8898
35 Q A -0.5340
36 Q A -1.4613
37 K A -2.2776
38 S A -1.6605
39 G A -1.3690
40 Q A -1.6658
41 A A -0.6788
42 P A -0.3015
43 V A 0.8924
44 L A 0.9205
45 V A 0.0000
46 I A 0.0000
47 Y A -0.9459
48 E A -1.9528
49 D A -1.4803
50 S A -1.6959
51 K A -2.5542
52 R A -2.0454
53 P A -0.8404
54 S A -0.9248
55 G A -0.7961
56 I A -0.5428
57 P A -1.1508
58 K A -2.0535
59 R A -1.3225
60 F A 0.0000
61 S A -1.3019
62 G A 0.0000
63 S A -0.7210
64 S A -0.4966
65 S A -0.3958
66 G A -0.9544
67 T A -0.8482
68 M A 0.1085
69 A A 0.0000
70 T A -0.5470
71 L A 0.0000
72 T A -0.9073
73 I A 0.0000
74 S A -1.4079
75 G A -1.1460
76 A A 0.0000
77 Q A -1.3514
78 V A -0.2008
79 E A -1.9179
80 D A 0.0000
81 E A -2.5766
82 A A -2.1612
83 D A -2.1546
84 Y A 0.0000
85 Y A 0.6882
86 C A 0.9839
87 Y A 1.4558
88 S A -0.3254
89 T A -1.0823
90 D A -2.6702
91 T A -1.8505
92 S A -1.6229
93 G A -1.8309
94 N A -2.3162
95 H A -1.7672
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 -0.7407 1.8095 View CSV PDB
4.5 -0.8173 1.7791 View CSV PDB
5.0 -0.9044 1.7802 View CSV PDB
5.5 -0.9897 1.7833 View CSV PDB
6.0 -1.0601 1.7908 View CSV PDB
6.5 -1.1059 1.8047 View CSV PDB
7.0 -1.1273 1.8238 View CSV PDB
7.5 -1.1312 1.8456 View CSV PDB
8.0 -1.1226 1.8683 View CSV PDB
8.5 -1.1002 1.8914 View CSV PDB
9.0 -1.0621 1.9142 View CSV PDB