Project name: 95abfb4bc41948

Status: done

Started: 2026-08-19 08:10:14
Chain sequence(s) A: QVQLQESGGGLVQAGGSLRLSCAASGRTHGMYAMGWFRQAPGKEREFVAVQDLTASNTHYSSAVKGRFTISRDNAKNTAYLQMNNLKPEDTAVYYCAAGPTIMSGSYNSARDYDYWGQGTQVTVSSACPGCAC
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/95abfb4bc41948/tmp/folded.pdb                 (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:25)
Show buried residues
Minimal score value
-3.4901
Maximal score value
1.0408
Average score
-0.8188
Total score value
-108.8991
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 -2.1473
2 V A -1.7814
3 Q A -2.1204
4 L A 0.0000
5 Q A -1.8041
6 E A 0.0000
7 S A -1.1433
8 G A -0.9776
9 G A -0.6746
10 G A 0.0272
11 L A 1.0408
12 V A -0.0652
13 Q A -1.3361
14 A A -1.8193
15 G A -1.9482
16 G A -1.2835
17 S A -1.2187
18 L A -0.6716
19 R A -1.4076
20 L A 0.0000
21 S A -0.6804
22 C A 0.0000
23 A A -1.2484
24 A A 0.0000
25 S A -1.8185
26 G A -2.0444
27 R A -2.4932
28 T A -1.5395
29 H A -1.6127
30 G A -1.1293
31 M A 0.0000
32 Y A -0.2125
33 A A 0.0000
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -2.0061
40 A A -1.8349
41 P A -1.3814
42 G A -1.9557
43 K A -3.3164
44 E A -3.4901
45 R A -2.6556
46 E A -2.2737
47 F A -1.0960
48 V A 0.0000
49 A A 0.0000
50 V A 0.0000
51 Q A 0.0000
52 D A -0.0673
53 L A 0.1790
54 T A -0.1902
55 A A -0.4539
56 S A -0.5718
57 N A -0.8414
58 T A -0.6180
59 H A -0.7758
60 Y A -0.7492
61 S A -0.8682
62 S A -0.7928
63 A A -0.7861
64 V A 0.0000
65 K A -2.0744
66 G A -1.6736
67 R A -1.6387
68 F A 0.0000
69 T A -0.8045
70 I A 0.0000
71 S A -0.4578
72 R A -1.0285
73 D A -1.7646
74 N A -1.9201
75 A A -1.6008
76 K A -2.4256
77 N A -2.0081
78 T A 0.0000
79 A A 0.0000
80 Y A -0.4759
81 L A 0.0000
82 Q A -0.8872
83 M A 0.0000
84 N A -1.8823
85 N A -2.4368
86 L A 0.0000
87 K A -3.1119
88 P A -2.1296
89 E A -2.4840
90 D A 0.0000
91 T A -0.9887
92 A A 0.0000
93 V A -0.5315
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 P A -0.3173
101 T A 0.3066
102 I A 0.3150
103 M A 0.6603
104 S A 0.0144
105 G A -0.5098
106 S A -0.4548
107 Y A -0.6483
108 N A -1.5956
109 S A -1.5777
110 A A -1.8957
111 R A -2.4484
112 D A -1.6516
113 Y A 0.0000
114 D A -2.1465
115 Y A -0.9528
116 W A -0.7101
117 G A -1.1315
118 Q A -1.5621
119 G A -1.1081
120 T A 0.0000
121 Q A -1.0221
122 V A 0.0000
123 T A -0.3902
124 V A 0.0000
125 S A -0.7855
126 S A -0.9634
127 A A -0.1378
128 C A 0.5723
129 P A 0.0220
130 G A -0.0171
131 C A 0.8099
132 A A 0.6226
133 C A 0.7842
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 -0.6423 3.5824 View CSV PDB
4.5 -0.6742 3.5824 View CSV PDB
5.0 -0.7095 3.5824 View CSV PDB
5.5 -0.7384 3.5824 View CSV PDB
6.0 -0.7514 3.5824 View CSV PDB
6.5 -0.7452 3.5824 View CSV PDB
7.0 -0.7246 3.5824 View CSV PDB
7.5 -0.6971 3.5824 View CSV PDB
8.0 -0.6663 3.5824 View CSV PDB
8.5 -0.6331 3.5824 View CSV PDB
9.0 -0.5976 3.5824 View CSV PDB