Project name: d5b80f674c6ebac

Status: done

Started: 2026-07-28 13:11:45
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGRDLSKYFMGWFRQAPGKEREFVAAISWGVHVTHYANSVKGRFTISRDTSKNTLYLQMNSLRAEDTAVYYCAAGTSEKFRPQVSDDYNYWGQGTLVTVSS
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                                          (00:01:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d5b80f674c6ebac/tmp/folded.pdb                (00:01:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:03)
Show buried residues
Minimal score value
-3.7788
Maximal score value
1.679
Average score
-0.841
Total score value
-105.13
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 -2.6072
2 V A 0.0000
3 Q A -1.7835
4 L A 0.0000
5 V A 0.6416
6 E A 0.2021
7 S A -0.2909
8 G A -0.8435
9 G A 0.0545
10 G A 0.6124
11 L A 1.3321
12 V A 0.0000
13 Q A -1.5095
14 P A -1.8421
15 G A -1.5411
16 G A -1.0571
17 S A -1.3782
18 L A -1.0917
19 R A -2.2583
20 L A 0.0000
21 S A -0.5868
22 C A 0.0000
23 A A -0.2390
24 A A 0.0000
25 S A -1.8667
26 G A -2.6681
27 R A -3.7788
28 D A -3.4958
29 L A 0.0000
30 S A -1.6602
31 K A -2.1955
32 Y A 0.0000
33 F 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 0.0000
39 Q A -1.9007
40 A A -1.7485
41 P A -1.4119
42 G A -1.9675
43 K A -3.4161
44 E A -3.6912
45 R A -3.0016
46 E A -2.4958
47 F A -1.0512
48 V A 0.0000
49 A A 0.0000
50 A A 0.0000
51 I A 0.0000
52 S A 0.0000
53 W A 0.5113
54 G A 0.4110
55 V A 1.6201
56 H A 0.3872
57 V A 1.1255
58 T A 0.3312
59 H A -0.7442
60 Y A -1.0280
61 A A -1.4218
62 N A -1.9627
63 S A -1.5321
64 V A 0.0000
65 K A -2.4849
66 G A -1.6766
67 R A -1.3767
68 F A 0.0000
69 T A -0.9732
70 I A 0.0000
71 S A -0.5837
72 R A -0.9210
73 D A -1.3679
74 T A -1.3705
75 S A -1.5461
76 K A -2.3226
77 N A -2.0448
78 T A 0.0000
79 L A 0.0000
80 Y A -0.7457
81 L A 0.0000
82 Q A -1.5614
83 M A 0.0000
84 N A -1.4673
85 S A -1.3256
86 L A 0.0000
87 R A -2.9198
88 A A -2.0424
89 E A -2.4574
90 D A 0.0000
91 T A -0.5310
92 A A 0.0000
93 V A 0.6021
94 Y A 0.0000
95 Y A -0.0307
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 T A -1.1580
101 S A -1.9964
102 E A -2.7108
103 K A -2.7338
104 F A -1.4700
105 R A -2.3105
106 P A -1.3982
107 Q A -1.7162
108 V A -1.2029
109 S A -1.7050
110 D A -2.2811
111 D A 0.0000
112 Y A 0.0000
113 N A -1.4652
114 Y A -0.6409
115 W A -0.1534
116 G A -0.2883
117 Q A -0.9893
118 G A -0.0420
119 T A 0.5105
120 L A 1.6790
121 V A 0.0000
122 T A 0.2452
123 V A 0.0000
124 S A -0.8045
125 S A -0.5127
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 -0.9834 2.1632 View CSV PDB
4.5 -1.0354 2.1591 View CSV PDB
5.0 -1.0938 2.1538 View CSV PDB
5.5 -1.1464 2.1482 View CSV PDB
6.0 -1.1795 2.143 View CSV PDB
6.5 -1.1852 2.1393 View CSV PDB
7.0 -1.168 2.1373 View CSV PDB
7.5 -1.1385 2.1365 View CSV PDB
8.0 -1.1028 2.2282 View CSV PDB
8.5 -1.0615 2.3859 View CSV PDB
9.0 -1.0148 2.5385 View CSV PDB