Project name: a10bb2ea9875f3f

Status: done

Started: 2026-05-29 02:11:32
Chain sequence(s) A: QVQLVESGGGSVKPGGSLRLSCAASAYIHCMAWFRQAPGKEREGVAAFGRDASRYYADSVKGRFTISRDNAKNTLYLQMNSLRAEDTAVYYCAAQNAWNYCTLSQNDYGVWGQGTQVTVSS
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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a10bb2ea9875f3f/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)
Show buried residues
Minimal score value
-3.4778
Maximal score value
1.0906
Average score
-0.8711
Total score value
-105.4075
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 -1.3468
2 V A -0.7086
3 Q A -1.0404
4 L A 0.0000
5 V A 1.0906
6 E A 0.1343
7 S A -0.6265
8 G A -1.1953
9 G A -1.1404
10 G A -0.8796
11 S A -0.8242
12 V A -1.0535
13 K A -2.1616
14 P A -1.9236
15 G A -1.4710
16 G A -1.2543
17 S A -1.3426
18 L A -1.1110
19 R A -2.1199
20 L A 0.0000
21 S A -0.4087
22 C A 0.0000
23 A A -0.1929
24 A A 0.0000
25 S A -0.4253
26 A A -0.0067
27 Y A 0.3540
28 I A 0.0000
29 H A -1.5002
30 C A 0.0000
31 M A 0.0000
32 A A 0.0000
33 W A 0.0000
34 F A 0.0000
35 R A 0.0000
36 Q A -2.0788
37 A A -1.9748
38 P A -1.3661
39 G A -1.9247
40 K A -3.3239
41 E A -3.4778
42 R A -2.6463
43 E A -2.2975
44 G A -0.5983
45 V A 0.0000
46 A A 0.0000
47 A A 0.0000
48 F A -0.8030
49 G A 0.0000
50 R A -3.2008
51 D A -2.9071
52 A A -1.7966
53 S A -1.3633
54 R A -1.5081
55 Y A -0.3449
56 Y A -0.5934
57 A A -1.1113
58 D A -2.3111
59 S A -1.6758
60 V A 0.0000
61 K A -2.4821
62 G A -1.7599
63 R A -1.4477
64 F A 0.0000
65 T A -0.9668
66 I A 0.0000
67 S A -0.6653
68 R A -1.3903
69 D A -1.9567
70 N A -2.2663
71 A A -1.5360
72 K A -2.3307
73 N A -1.5069
74 T A 0.0000
75 L A 0.0000
76 Y A -0.6254
77 L A 0.0000
78 Q A -1.2966
79 M A 0.0000
80 N A -1.5809
81 S A -1.3683
82 L A 0.0000
83 R A -2.2981
84 A A -1.7501
85 E A -2.2195
86 D A 0.0000
87 T A -1.0655
88 A A 0.0000
89 V A -0.3876
90 Y A 0.0000
91 Y A -0.2660
92 C A 0.0000
93 A A 0.0000
94 A A 0.0000
95 Q A 0.0000
96 N A -1.3195
97 A A -0.5287
98 W A -0.1402
99 N A -1.3201
100 Y A -0.0575
101 C A 0.0000
102 T A 0.1949
103 L A -0.0327
104 S A -0.8739
105 Q A -1.3142
106 N A -1.6365
107 D A -1.0005
108 Y A 0.0000
109 G A -0.7288
110 V A -0.3031
111 W A 0.0486
112 G A -0.1681
113 Q A -0.9232
114 G A -0.5661
115 T A -0.7110
116 Q A -1.2613
117 V A 0.0000
118 T A -1.0073
119 V A 0.0000
120 S A -1.2482
121 S A -0.8856
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 -0.9607 1.4238 View CSV PDB
4.5 -1.0045 1.4155 View CSV PDB
5.0 -1.052 1.4097 View CSV PDB
5.5 -1.0933 1.411 View CSV PDB
6.0 -1.1188 1.4205 View CSV PDB
6.5 -1.1246 1.4311 View CSV PDB
7.0 -1.1131 1.4343 View CSV PDB
7.5 -1.09 1.4292 View CSV PDB
8.0 -1.059 1.4202 View CSV PDB
8.5 -1.0218 1.4104 View CSV PDB
9.0 -0.9797 1.4014 View CSV PDB