Project name: ac3f15302325bcb

Status: done

Started: 2025-10-26 00:48:58
Chain sequence(s) A: MTQSPDSLAVSLGERATINCKSSQSVLYSSDNKNYLTWYQQKPGQPPKKLIYWASTRESGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCQQYYTSPLTFGGGTKV
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                                          (00:01:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ac3f15302325bcb/tmp/folded.pdb                (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:29)
Show buried residues
Minimal score value
-2.5816
Maximal score value
2.1097
Average score
-0.5814
Total score value
-62.2098
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 M A 0.3889
2 T A -0.4152
3 Q A 0.0000
4 S A -1.3791
5 P A -1.4713
6 D A -2.4133
7 S A -1.4306
8 L A -0.4577
9 A A 0.2749
10 V A 0.1194
11 S A -0.1312
12 L A 0.3778
13 G A -1.0149
14 E A -2.2052
15 R A -2.5592
16 A A 0.0000
17 T A -0.6236
18 I A 0.0000
19 N A -1.6025
20 C A 0.0000
21 K A -1.8139
22 S A -0.9656
23 S A -1.0074
24 Q A -1.1920
25 S A -0.6228
26 V A 0.0000
27 L A 0.1844
28 Y A 0.1359
29 S A -0.6745
30 S A -0.8957
31 D A -1.5117
32 N A -1.6893
33 K A -1.0632
34 N A 0.0000
35 Y A 0.6261
36 L A 0.0000
37 T A 0.0000
38 W A 0.0000
39 Y A -0.5983
40 Q A 0.0000
41 Q A -1.5430
42 K A -1.7286
43 P A -1.0602
44 G A -1.4581
45 Q A -2.1930
46 P A -1.7879
47 P A -1.8510
48 K A -2.5449
49 K A -1.8706
50 L A 0.0000
51 I A 0.0000
52 Y A -0.0100
53 W A 0.2222
54 A A 0.0000
55 S A -0.4837
56 T A -0.4392
57 R A -1.4701
58 E A -1.3222
59 S A -0.9468
60 G A -1.0431
61 V A 0.0000
62 P A -1.3850
63 D A -2.1983
64 R A -1.5412
65 F A 0.0000
66 S A -0.8825
67 G A -0.4034
68 S A -0.8085
69 G A -1.2383
70 S A -1.0064
71 G A -0.9041
72 T A -1.5106
73 D A -2.5816
74 F A 0.0000
75 T A -1.0786
76 L A 0.0000
77 T A -0.6835
78 I A 0.0000
79 S A -1.6662
80 S A -1.5055
81 L A 0.0000
82 Q A -0.8732
83 A A -0.3888
84 E A -1.4343
85 D A 0.0000
86 V A 0.5993
87 A A 0.0000
88 V A -0.5201
89 Y A 0.0000
90 Y A 0.0212
91 C A 0.0000
92 Q A 0.0000
93 Q A 0.0000
94 Y A 1.3781
95 Y A 0.9631
96 T A 0.4233
97 S A 0.2998
98 P A 0.6955
99 L A 1.9577
100 T A 1.6184
101 F A 2.1097
102 G A 0.0000
103 G A -0.4880
104 G A 0.0000
105 T A 0.0000
106 K A -1.7733
107 V A -0.2435
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 -0.4267 4.6308 View CSV PDB
4.5 -0.4789 4.6308 View CSV PDB
5.0 -0.5367 4.6308 View CSV PDB
5.5 -0.5917 4.6308 View CSV PDB
6.0 -0.634 4.6308 View CSV PDB
6.5 -0.6561 4.6308 View CSV PDB
7.0 -0.6582 4.6308 View CSV PDB
7.5 -0.6458 4.6308 View CSV PDB
8.0 -0.6234 4.6308 View CSV PDB
8.5 -0.5909 4.6307 View CSV PDB
9.0 -0.547 4.6306 View CSV PDB