Project name: 7a44f466a979eb2

Status: done

Started: 2026-06-10 08:46:48
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGSIFSIHAMGWFRQAPGKEREFVAAITWSGGITYYEDSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAADRAESSWYDYWGQGTLVTVSS
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                                          (00:01:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7a44f466a979eb2/tmp/folded.pdb                (00:01:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:12)
Show buried residues
Minimal score value
-3.6117
Maximal score value
1.7594
Average score
-0.6258
Total score value
-74.4722
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 -1.9833
2 V A -1.1532
3 Q A -1.1256
4 L A 0.0000
5 V A 1.2536
6 E A 0.0000
7 S A -0.1345
8 G A -0.6540
9 G A 0.1757
10 G A 0.6963
11 L A 1.3915
12 V A -0.0934
13 Q A -1.4256
14 P A -1.8031
15 G A -1.5564
16 G A -1.0096
17 S A -1.1415
18 L A -0.9311
19 R A -2.1428
20 L A 0.0000
21 S A -0.3462
22 C A 0.0000
23 A A -0.0800
24 A A -0.3773
25 S A -0.7485
26 G A -0.9239
27 S A -0.1943
28 I A 0.0000
29 F A 1.1608
30 S A 0.2484
31 I A 0.0000
32 H A -0.9411
33 A A -0.2794
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A -0.4427
38 R A -0.9791
39 Q A -1.8807
40 A A -1.7861
41 P A -1.4272
42 G A -1.9751
43 K A -3.4483
44 E A -3.6117
45 R A -2.7724
46 E A -2.3271
47 F A -0.4326
48 V A 0.0000
49 A A 0.0000
50 A A 0.0000
51 I A 0.0000
52 T A 0.0000
53 W A 0.7310
54 S A 0.3573
55 G A -0.0577
56 G A 0.3288
57 I A 1.7571
58 T A 1.3251
59 Y A 1.3264
60 Y A -0.3695
61 E A -1.5889
62 D A -2.5446
63 S A -2.0361
64 V A 0.0000
65 K A -2.5952
66 G A -1.8371
67 R A -1.7243
68 F A 0.0000
69 T A -0.7232
70 I A 0.0000
71 S A -0.4982
72 R A -0.7372
73 D A -1.4035
74 N A -0.9784
75 S A -1.2714
76 K A -2.1952
77 N A -1.3919
78 T A 0.0000
79 L A 0.0000
80 Y A -0.6563
81 L A 0.0000
82 Q A -1.2993
83 M A 0.0000
84 N A -1.5080
85 S A -1.4267
86 L A 0.0000
87 R A -2.9592
88 A A -2.0570
89 E A -2.4802
90 D A 0.0000
91 T A -0.5121
92 A A 0.0000
93 V A 0.7019
94 Y A 0.0000
95 Y A 0.2225
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 D A 0.0000
100 R A -2.3313
101 A A -2.0255
102 E A -2.2277
103 S A -1.3491
104 S A -0.5122
105 W A 0.1090
106 Y A -0.6230
107 D A -1.6311
108 Y A -1.0533
109 W A -0.1910
110 G A -0.0424
111 Q A -0.7964
112 G A 0.0000
113 T A 0.7210
114 L A 1.7594
115 V A 0.0000
116 T A 0.3395
117 V A 0.0000
118 S A -0.8226
119 S A -0.4929
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 -0.5148 2.9631 View CSV PDB
4.5 -0.5731 2.9631 View CSV PDB
5.0 -0.6458 2.9631 View CSV PDB
5.5 -0.7195 2.9631 View CSV PDB
6.0 -0.7812 2.9631 View CSV PDB
6.5 -0.8212 2.9631 View CSV PDB
7.0 -0.8379 2.9631 View CSV PDB
7.5 -0.8384 2.963 View CSV PDB
8.0 -0.8298 2.9629 View CSV PDB
8.5 -0.8152 2.9626 View CSV PDB
9.0 -0.7945 2.9616 View CSV PDB