Project name: 3f72a18d04dffcd

Status: done

Started: 2026-07-06 00:57:48
Chain sequence(s) A: QVQLQESGGGLVQPGGSLRLSCAASGYAYTSDCMGWFRQTPGKGLEGVALIYTPGNSTNYADSVKGRFTISQDNSKSTVYLQMNSLRAEDTAMYYCAARRGACSLRLPFFYWGQGTLVTVSS
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                                          (00:00:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3f72a18d04dffcd/tmp/folded.pdb                (00:00:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:16)
Show buried residues
Minimal score value
-2.783
Maximal score value
2.048
Average score
-0.6543
Total score value
-79.8291
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 -1.2585
2 V A -0.2723
3 Q A -1.3545
4 L A 0.0000
5 Q A -1.8065
6 E A -1.1241
7 S A -0.9740
8 G A -0.8238
9 G A 0.0592
10 G A 0.6867
11 L A 1.4493
12 V A -0.0446
13 Q A -1.3224
14 P A -1.5907
15 G A -1.3914
16 G A -0.9322
17 S A -1.2217
18 L A -0.8857
19 R A -2.1022
20 L A 0.0000
21 S A -0.8980
22 C A 0.0000
23 A A -1.0122
24 A A 0.0000
25 S A -0.8795
26 G A -0.3628
27 Y A 0.5944
28 A A 0.0000
29 Y A -0.2850
30 T A -0.1964
31 S A 0.0000
32 D A -1.1865
33 C 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 -0.3827
39 Q A -0.8275
40 T A -1.3641
41 P A -1.1199
42 G A -1.5077
43 K A -2.2427
44 G A -1.2390
45 L A -0.1161
46 E A -0.6544
47 G A -0.7413
48 V A 0.0000
49 A A 0.0000
50 L A 0.0000
51 I A 0.0000
52 Y A -0.5632
53 T A 0.0000
54 P A -0.9521
55 G A -1.1938
56 N A -1.7457
57 S A -1.1139
58 T A -0.9935
59 N A -1.6503
60 Y A -1.4549
61 A A -1.6653
62 D A -2.6484
63 S A -1.7644
64 V A 0.0000
65 K A -2.7830
66 G A -1.7323
67 R A -1.4275
68 F A 0.0000
69 T A -0.9680
70 I A 0.0000
71 S A -0.6398
72 Q A -1.1989
73 D A -1.6942
74 N A -2.1890
75 S A -1.8283
76 K A -2.3668
77 S A -1.5984
78 T A -1.2543
79 V A 0.0000
80 Y A -0.5719
81 L A 0.0000
82 Q A -1.2050
83 M A 0.0000
84 N A -1.3697
85 S A -1.2323
86 L A 0.0000
87 R A -2.3798
88 A A -1.8025
89 E A -2.2915
90 D A 0.0000
91 T A -0.5216
92 A A 0.0000
93 M A 0.5152
94 Y A 0.0000
95 Y A -0.1063
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 R A 0.0000
100 R A -1.5780
101 G A -1.1171
102 A A -0.2819
103 C A -0.3988
104 S A -0.3810
105 L A -0.5978
106 R A -1.4121
107 L A -0.1248
108 P A 0.1972
109 F A 0.0000
110 F A 2.0480
111 Y A 1.3091
112 W A 0.6221
113 G A -0.8501
114 Q A -1.5166
115 G A -0.5600
116 T A 0.0647
117 L A 1.4748
118 V A 0.0000
119 T A 0.3240
120 V A 0.0000
121 S A -0.4585
122 S A -0.8701
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 -0.534 4.7259 View CSV PDB
4.5 -0.5593 4.7259 View CSV PDB
5.0 -0.5869 4.7259 View CSV PDB
5.5 -0.6118 4.7259 View CSV PDB
6.0 -0.6278 4.7259 View CSV PDB
6.5 -0.6303 4.7259 View CSV PDB
7.0 -0.6204 4.7259 View CSV PDB
7.5 -0.6026 4.7259 View CSV PDB
8.0 -0.5797 4.7258 View CSV PDB
8.5 -0.5524 4.7256 View CSV PDB
9.0 -0.5216 4.725 View CSV PDB