Project name: c1bc27a00c0725c

Status: done

Started: 2026-03-12 01:50:15
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGFTFSSYDMGWFRQAPGKGRELVAVISSSSSGSTYYADSVKGRFTISRDNAKRMVYLQMNSLRAEDTAVYYCAASRSGALTSDFDYWGQGTQVTVSS
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                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c1bc27a00c0725c/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:21)
Show buried residues
Minimal score value
-3.1677
Maximal score value
1.2491
Average score
-0.8059
Total score value
-98.3149
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 -1.8452
2 V A -0.7500
3 Q A -0.8747
4 L A 0.0000
5 V A 1.2491
6 E A 0.0000
7 S A -0.2946
8 G A -0.8250
9 G A -0.6974
10 G A -0.0079
11 L A 0.9755
12 V A -0.0390
13 Q A -1.3432
14 P A -1.6668
15 G A -1.5353
16 G A -1.0615
17 S A -1.3868
18 L A -0.7975
19 R A -1.7435
20 L A 0.0000
21 S A -0.2275
22 C A 0.0000
23 A A -0.0891
24 A A 0.0000
25 S A -0.5796
26 G A -0.7996
27 F A -0.3399
28 T A -0.4437
29 F A 0.0000
30 S A -1.0301
31 S A -0.8081
32 Y A 0.0000
33 D A -0.7937
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 -2.3388
40 A A -2.0362
41 P A -1.5346
42 G A -1.7790
43 K A -2.9722
44 G A -2.7924
45 R A -3.1677
46 E A -2.6063
47 L A -0.5492
48 V A 0.0000
49 A A 0.0000
50 V A 0.0000
51 I A 0.0000
52 S A -0.5083
53 S A -0.9501
54 S A -0.5596
55 S A -0.5354
56 S A -0.5650
57 G A -0.6524
58 S A -0.4072
59 T A 0.1840
60 Y A 0.4384
61 Y A -0.5925
62 A A -1.2529
63 D A -2.3546
64 S A -1.7275
65 V A 0.0000
66 K A -2.4953
67 G A -1.8290
68 R A -1.5461
69 F A 0.0000
70 T A -0.8750
71 I A 0.0000
72 S A -0.5317
73 R A -1.2681
74 D A -1.9580
75 N A -2.2251
76 A A -1.7573
77 K A -2.6700
78 R A -2.4185
79 M A -1.2405
80 V A 0.0000
81 Y A -0.4954
82 L A 0.0000
83 Q A -1.3112
84 M A 0.0000
85 N A -2.0626
86 S A -1.5555
87 L A 0.0000
88 R A -2.3864
89 A A -1.7568
90 E A -2.2695
91 D A 0.0000
92 T A -0.9288
93 A A 0.0000
94 V A -0.7639
95 Y A 0.0000
96 Y A -0.3609
97 C A 0.0000
98 A A 0.0000
99 A A 0.0000
100 S A 0.0000
101 R A -2.5635
102 S A -1.5668
103 G A -1.0567
104 A A 0.0000
105 L A 1.1898
106 T A 0.0039
107 S A -0.9858
108 D A -2.2068
109 F A -1.6229
110 D A -2.1783
111 Y A -0.7176
112 W A 0.0709
113 G A 0.0319
114 Q A -0.8189
115 G A -0.5234
116 T A -0.6935
117 Q A -1.0672
118 V A 0.0000
119 T A -0.3512
120 V A 0.0000
121 S A -0.8215
122 S A -0.7171
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 -0.8255 1.6988 View CSV PDB
4.5 -0.8656 1.6447 View CSV PDB
5.0 -0.9144 1.5735 View CSV PDB
5.5 -0.9652 1.4941 View CSV PDB
6.0 -1.0103 1.4835 View CSV PDB
6.5 -1.0423 1.4835 View CSV PDB
7.0 -1.0597 1.4835 View CSV PDB
7.5 -1.0671 1.4835 View CSV PDB
8.0 -1.0688 1.4835 View CSV PDB
8.5 -1.0653 1.4835 View CSV PDB
9.0 -1.0561 1.4835 View CSV PDB