Project name: 323dd28b7a33c8

Status: done

Started: 2025-10-26 00:14:08
Chain sequence(s) A: QSALTQPASVSGSPGQSITISCTGTSSDVGAYNLVSWYQQHPGKTPKLLIYEVSKRPSGVSNRFSGSKSGNTASLTISGLQPEDEADYYCCSNAGSYTHVFGTGTKVTVL
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                                          (00:01:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/323dd28b7a33c8/tmp/folded.pdb                 (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:54)
Show buried residues
Minimal score value
-2.4848
Maximal score value
1.7958
Average score
-0.571
Total score value
-62.8075
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 Q A -1.1826
2 S A -0.3854
3 A A 0.1028
4 L A 0.0000
5 T A 0.1218
6 Q A 0.0000
7 P A -0.2875
8 A A -0.3816
9 S A -0.6038
10 V A -0.3039
11 S A -0.1415
12 G A 0.0000
13 S A -0.2431
14 P A -0.7641
15 G A -1.4090
16 Q A -1.7496
17 S A -1.1894
18 I A 0.0000
19 T A -0.1503
20 I A 0.0000
21 S A -0.2245
22 C A 0.0000
23 T A -0.4687
24 G A -0.2580
25 T A -0.5535
26 S A -0.5961
27 S A -0.4419
28 D A 0.0000
29 V A 0.0000
30 G A -0.8956
31 A A -0.3946
32 Y A -0.4119
33 N A -1.3154
34 L A -0.7992
35 V A 0.0000
36 S A -0.2236
37 W A 0.0000
38 Y A -0.0036
39 Q A 0.0000
40 Q A -1.6254
41 H A -2.0053
42 P A -1.4027
43 G A -1.5569
44 K A -2.4054
45 T A -1.5147
46 P A -1.3352
47 K A -1.3086
48 L A -0.1701
49 L A 0.0000
50 I A 0.0000
51 Y A -1.1584
52 E A -2.0288
53 V A -1.4035
54 S A -1.7185
55 K A -2.4848
56 R A -2.0516
57 P A -0.8795
58 S A -0.7857
59 G A -0.7632
60 V A -0.7237
61 S A -0.9968
62 N A -1.6873
63 R A -1.2017
64 F A 0.0000
65 S A -0.9815
66 G A 0.0000
67 S A -1.0072
68 K A -1.1877
69 S A -0.8942
70 G A -1.0644
71 N A -1.1120
72 T A -0.8180
73 A A 0.0000
74 S A -0.3435
75 L A 0.0000
76 T A -0.3065
77 I A 0.0000
78 S A -1.1524
79 G A -1.2855
80 L A 0.0000
81 Q A -1.6451
82 P A -1.4775
83 E A -2.4125
84 D A 0.0000
85 E A -1.8578
86 A A 0.0000
87 D A -1.1650
88 Y A 0.0000
89 Y A 0.3788
90 C A 0.0000
91 C A 0.0000
92 S A 0.0000
93 N A -0.1365
94 A A -0.2135
95 G A -0.0991
96 S A 0.1650
97 Y A 0.8681
98 T A -0.0021
99 H A -0.3029
100 V A 0.3990
101 F A 1.7958
102 G A 0.0000
103 T A 0.2900
104 G A -0.0665
105 T A 0.0000
106 K A -1.4657
107 V A 0.0000
108 T A -0.5100
109 V A -0.1671
110 L A 1.3316
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 -0.5338 3.8084 View CSV PDB
4.5 -0.5549 3.8108 View CSV PDB
5.0 -0.5819 3.8178 View CSV PDB
5.5 -0.6065 3.8367 View CSV PDB
6.0 -0.6178 3.8773 View CSV PDB
6.5 -0.6062 3.9368 View CSV PDB
7.0 -0.5726 3.9924 View CSV PDB
7.5 -0.5266 4.0258 View CSV PDB
8.0 -0.4762 4.0401 View CSV PDB
8.5 -0.4244 4.0452 View CSV PDB
9.0 -0.3725 4.0468 View CSV PDB