Project name: 8e3830f66e861b4

Status: done

Started: 2026-03-10 07:36:10
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGTFSSYAMAWFRQAPGKGRELVAAIDPGGNTVYGSVGSRFTISRDNAKRMVYLQMNSLRAEDTAVYYCAASRSGRPGDLSSWDYWGQGTQVTVSS
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                                          (00:00:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8e3830f66e861b4/tmp/folded.pdb                (00:00:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)
Show buried residues
Minimal score value
-2.8005
Maximal score value
1.0571
Average score
-0.8045
Total score value
-96.5364
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 E A -2.0518
2 V A -1.5338
3 Q A -1.3874
4 L A 0.0000
5 V A 0.6946
6 E A 0.0000
7 S A -0.6077
8 G A -0.8741
9 G A -0.6944
10 G A 0.0806
11 L A 0.8979
12 V A 0.0000
13 Q A -1.4434
14 P A -1.6688
15 G A -1.4487
16 G A -0.9561
17 S A -1.1533
18 L A -0.6733
19 R A -1.6423
20 L A 0.0000
21 S A -0.3064
22 C A 0.0000
23 A A -0.4927
24 A A 0.0000
25 S A -0.9577
26 G A -1.0969
27 T A -0.7583
28 F A 0.0000
29 S A -1.3912
30 S A -0.9402
31 Y A 0.0000
32 A A -1.4820
33 M A 0.0000
34 A A 0.0000
35 W A 0.0000
36 F A 0.0000
37 R A -1.1236
38 Q A -1.6776
39 A A -1.7094
40 P A -1.3141
41 G A -1.6375
42 K A -2.6586
43 G A -2.1720
44 R A -1.7755
45 E A -1.9365
46 L A -0.4509
47 V A 0.0000
48 A A 0.0000
49 A A 0.0000
50 I A 0.0000
51 D A -1.5012
52 P A -1.4406
53 G A -1.2968
54 G A -1.3928
55 N A -1.5294
56 T A -0.2461
57 V A 1.0571
58 Y A 0.9173
59 G A 0.0040
60 S A -0.4180
61 V A 0.0000
62 G A -0.2325
63 S A -0.5722
64 R A -0.9387
65 F A 0.0000
66 T A -0.3635
67 I A 0.0000
68 S A -0.6813
69 R A -1.4157
70 D A -2.0581
71 N A -2.2503
72 A A -1.8012
73 K A -2.8005
74 R A -2.7433
75 M A -1.4371
76 V A 0.0000
77 Y A -0.4892
78 L A 0.0000
79 Q A -1.0249
80 M A 0.0000
81 N A -1.3408
82 S A -1.2296
83 L A 0.0000
84 R A -2.4942
85 A A -1.8441
86 E A -2.3242
87 D A 0.0000
88 T A -0.9235
89 A A 0.0000
90 V A -0.4024
91 Y A 0.0000
92 Y A -0.2153
93 C A 0.0000
94 A A 0.0000
95 A A 0.0000
96 S A 0.0000
97 R A -2.5966
98 S A -1.9391
99 G A -2.0779
100 R A -2.3434
101 P A -1.0443
102 G A -1.2593
103 D A -1.0399
104 L A -0.4793
105 S A -0.6542
106 S A -1.3743
107 W A 0.0000
108 D A -1.9102
109 Y A -1.1986
110 W A -0.2768
111 G A -0.2123
112 Q A -0.9082
113 G A 0.0000
114 T A -0.7135
115 Q A -0.9698
116 V A 0.0000
117 T A -0.3675
118 V A 0.0000
119 S A -0.8323
120 S A -0.5667
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 -0.8197 1.4112 View CSV PDB
4.5 -0.8508 1.4112 View CSV PDB
5.0 -0.8902 1.4112 View CSV PDB
5.5 -0.932 1.4112 View CSV PDB
6.0 -0.9695 1.4112 View CSV PDB
6.5 -0.9969 1.4112 View CSV PDB
7.0 -1.0125 1.4112 View CSV PDB
7.5 -1.018 1.4112 View CSV PDB
8.0 -1.0165 1.4112 View CSV PDB
8.5 -1.0099 1.4112 View CSV PDB
9.0 -0.9984 1.4112 View CSV PDB