Project name: 4b3353cbd19bd76

Status: done

Started: 2025-10-25 20:08:32
Chain sequence(s) A: PPSASGSPGQSVTISCTGTSSDVGGYNYVSWYQQHPGKAPKLMIFEVTKRPSGVPDRFSGSKSGNTASLTVSGLQAEDEADYYCTSYAGSNNLVFGGGTKLTVL
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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4b3353cbd19bd76/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)
Show buried residues
Minimal score value
-2.3671
Maximal score value
2.558
Average score
-0.6075
Total score value
-63.1779
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 P A -0.8582
2 P A -0.9352
3 S A -0.9899
4 A A -0.7303
5 S A -0.3679
6 G A 0.0000
7 S A -0.2564
8 P A -0.9760
9 G A -1.4184
10 Q A -1.7784
11 S A -1.2045
12 V A 0.0000
13 T A -0.2328
14 I A 0.0000
15 S A -0.3206
16 C A -0.0932
17 T A -0.5380
18 G A -0.5583
19 T A -0.7217
20 S A -0.8029
21 S A -0.5682
22 D A -0.3573
23 V A 0.0000
24 G A -1.0593
25 G A -0.7164
26 Y A -0.3752
27 N A -1.0636
28 Y A -0.1631
29 V A 0.0000
30 S A 0.1975
31 W A 0.0000
32 Y A -0.0058
33 Q A 0.0000
34 Q A -1.6278
35 H A -2.0125
36 P A -1.3608
37 G A -1.5196
38 K A -2.3671
39 A A -1.4290
40 P A -1.3459
41 K A -1.5219
42 L A -0.2446
43 M A 0.0000
44 I A 0.0000
45 F A -0.4831
46 E A -1.2023
47 V A 0.0000
48 T A -1.2629
49 K A -1.8514
50 R A -1.8750
51 P A -0.8025
52 S A -0.7483
53 G A -0.8943
54 V A -1.0201
55 P A -1.3716
56 D A -2.2639
57 R A -1.4976
58 F A 0.0000
59 S A -0.9965
60 G A 0.0000
61 S A -0.9478
62 K A -1.2461
63 S A -0.9101
64 G A -1.1163
65 N A -1.2090
66 T A -0.8344
67 A A 0.0000
68 S A -0.4019
69 L A 0.0000
70 T A -0.3187
71 V A 0.0000
72 S A -1.2497
73 G A -1.3669
74 L A 0.0000
75 Q A -1.6412
76 A A -1.2590
77 E A -2.3599
78 D A 0.0000
79 E A -1.9557
80 A A 0.0000
81 D A -1.2925
82 Y A 0.0000
83 Y A 0.2082
84 C A 0.0000
85 T A 0.0000
86 S A 0.0000
87 Y A 0.7701
88 A A 0.0416
89 G A -0.6457
90 S A -0.9732
91 N A -1.5706
92 N A -1.0449
93 L A 1.3326
94 V A 1.9339
95 F A 2.5580
96 G A 0.8222
97 G A -0.0698
98 G A -0.4335
99 T A 0.0000
100 K A -1.8612
101 L A 0.0000
102 T A -0.6498
103 V A -0.2276
104 L A 1.3338
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 -0.3678 5.038 View CSV PDB
4.5 -0.4011 5.038 View CSV PDB
5.0 -0.4395 5.038 View CSV PDB
5.5 -0.4752 5.038 View CSV PDB
6.0 -0.4989 5.038 View CSV PDB
6.5 -0.5015 5.038 View CSV PDB
7.0 -0.4817 5.038 View CSV PDB
7.5 -0.4474 5.038 View CSV PDB
8.0 -0.4056 5.038 View CSV PDB
8.5 -0.3587 5.0379 View CSV PDB
9.0 -0.3075 5.0378 View CSV PDB