Project name: 96a07d0a6cc77b4

Status: done

Started: 2026-07-06 00:39:51
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAAYVSTSLQHMGWFRQAPGKGRELVAAYRKYILPYYPDSVEGRFTISRDNAKRMVYLQMNSLRAEDTAVYYCAAGPYILTSQQYHWGQGTQVTVSS
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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/96a07d0a6cc77b4/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)
Show buried residues
Minimal score value
-2.8707
Maximal score value
3.0793
Average score
-0.5585
Total score value
-65.9038
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 -1.7030
2 V A -0.1677
3 Q A -0.2520
4 L A 0.0000
5 V A 0.8514
6 E A 0.0000
7 S A -0.7067
8 G A -1.0339
9 G A -0.8061
10 G A -0.0133
11 L A 0.9909
12 V A -0.0941
13 Q A -1.3954
14 P A -1.7551
15 G A -1.5140
16 G A -1.0728
17 S A -1.3601
18 L A -1.0636
19 R A -2.1499
20 L A 0.0000
21 S A -0.4729
22 C A 0.0000
23 A A 0.3510
24 A A 0.0000
25 Y A 1.6918
26 V A 2.1932
27 S A 0.7747
28 T A 0.0000
29 S A -0.2052
30 L A 0.0000
31 Q A -1.1726
32 H A -0.4789
33 M A 0.0000
34 G A 0.0000
35 W A 0.0000
36 F A 0.0000
37 R A -1.3903
38 Q A -2.0465
39 A A -1.8607
40 P A -1.3120
41 G A -1.7690
42 K A -2.8707
43 G A -2.5598
44 R A -2.7446
45 E A -2.0639
46 L A -0.4630
47 V A 0.0000
48 A A 0.0000
49 A A 0.0000
50 Y A 0.5322
51 R A 0.5893
52 K A 0.3548
53 Y A 2.0780
54 I A 3.0793
55 L A 2.8135
56 P A 1.6772
57 Y A 1.1432
58 Y A -0.3329
59 P A -1.2937
60 D A -2.4633
61 S A -1.7470
62 V A 0.0000
63 E A -2.6137
64 G A -1.8180
65 R A -1.5166
66 F A 0.0000
67 T A -0.7313
68 I A 0.0000
69 S A -0.5880
70 R A -1.4863
71 D A -2.0814
72 N A -2.4959
73 A A -1.7868
74 K A -2.3839
75 R A -1.4438
76 M A -1.0135
77 V A 0.0000
78 Y A -0.6736
79 L A 0.0000
80 Q A -1.2520
81 M A 0.0000
82 N A -1.5350
83 S A -1.3699
84 L A 0.0000
85 R A -2.5688
86 A A -1.8567
87 E A -2.3160
88 D A 0.0000
89 T A -0.9070
90 A A 0.0000
91 V A -0.5532
92 Y A 0.0000
93 Y A -0.3980
94 C A 0.0000
95 A A 0.0000
96 A A 0.0000
97 G A -0.3940
98 P A -0.1243
99 Y A 0.9867
100 I A 0.0000
101 L A 1.2288
102 T A 0.4557
103 S A -0.3024
104 Q A -1.5375
105 Q A -1.7263
106 Y A -0.9468
107 H A -1.4470
108 W A -0.4125
109 G A -0.3944
110 Q A -1.0275
111 G A -0.6159
112 T A -0.7779
113 Q A -0.9970
114 V A 0.0000
115 T A -0.2939
116 V A 0.0000
117 S A -0.4962
118 S A -0.4778
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 -0.4961 3.7628 View CSV PDB
4.5 -0.5311 3.7672 View CSV PDB
5.0 -0.5732 3.7789 View CSV PDB
5.5 -0.6132 3.8035 View CSV PDB
6.0 -0.6423 3.8421 View CSV PDB
6.5 -0.6549 3.8892 View CSV PDB
7.0 -0.6525 3.94 View CSV PDB
7.5 -0.6414 3.992 View CSV PDB
8.0 -0.6262 4.0438 View CSV PDB
8.5 -0.6078 4.0938 View CSV PDB
9.0 -0.5864 4.1382 View CSV PDB