Project name: 7497a87da625b3f

Status: done

Started: 2026-07-28 18:56:14
Chain sequence(s) A: EVQLVESGGGLVQAGGSLRLSCAVSGSIFRIHDMEWFRQAPGMQRELVARITNVGTTDYSDSVKGRFTISRDDARKSVYLQMNSLRPEDTAVYYCHAPGLEYTEGFVYTYWGQGTRVTVSS
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7497a87da625b3f/tmp/folded.pdb                (00:02:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:31)
Show buried residues
Minimal score value
-2.839
Maximal score value
2.5345
Average score
-0.5154
Total score value
-62.3638
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 -2.1190
2 V A -1.3203
3 Q A -1.2118
4 L A 0.0000
5 V A 1.1372
6 E A 0.0995
7 S A -0.6857
8 G A -1.2579
9 G A -1.0576
10 G A -0.2562
11 L A 0.8859
12 V A 0.0000
13 Q A -1.3346
14 A A -1.4788
15 G A -1.3489
16 G A -0.9148
17 S A -1.1716
18 L A -0.8032
19 R A -1.8787
20 L A 0.0000
21 S A -0.3629
22 C A 0.0000
23 A A -0.1625
24 V A 0.0000
25 S A -0.8072
26 G A -1.2524
27 S A -0.6633
28 I A 0.0000
29 F A 0.0000
30 R A -1.1713
31 I A 1.1550
32 H A 0.0000
33 D A -0.3140
34 M A 0.0000
35 E A 0.0000
36 W A 0.0000
37 F A 0.0156
38 R A 0.0000
39 Q A -0.9436
40 A A -0.9148
41 P A -0.4090
42 G A -0.4650
43 M A -0.2010
44 Q A -1.4507
45 R A -1.3757
46 E A -1.1019
47 L A -0.3110
48 V A 0.0000
49 A A 0.0000
50 R A -1.3765
51 I A 0.0000
52 T A -0.5001
53 N A -0.1645
54 V A 1.1934
55 G A -0.1795
56 T A -0.4627
57 T A -1.1498
58 D A -2.4175
59 Y A -1.8551
60 S A -1.8005
61 D A -2.6861
62 S A -1.7204
63 V A 0.0000
64 K A -2.8390
65 G A -1.7264
66 R A -1.4476
67 F A 0.0000
68 T A -1.0870
69 I A 0.0000
70 S A -0.4631
71 R A -1.3021
72 D A -1.6437
73 D A -2.1371
74 A A -1.6397
75 R A -2.4319
76 K A -2.2050
77 S A 0.0000
78 V A 0.0000
79 Y A -0.5227
80 L A 0.0000
81 Q A -1.1005
82 M A 0.0000
83 N A -1.4030
84 S A -1.1693
85 L A 0.0000
86 R A -2.2423
87 P A -1.8696
88 E A -2.2795
89 D A 0.0000
90 T A -1.0326
91 A A 0.0000
92 V A -0.7138
93 Y A 0.0000
94 Y A -0.1001
95 C A 0.0000
96 H A 0.0000
97 A A 0.0000
98 P A 0.5521
99 G A 0.0000
100 L A 2.3197
101 E A 0.9750
102 Y A 1.6636
103 T A 0.3411
104 E A -1.1474
105 G A 0.1852
106 F A 2.2816
107 V A 2.5345
108 Y A 2.2272
109 T A 1.2088
110 Y A 0.5020
111 W A 0.3729
112 G A -0.0634
113 Q A -0.8555
114 G A -0.6301
115 T A -1.0632
116 R A -1.6876
117 V A 0.0000
118 T A -0.4848
119 V A 0.0000
120 S A -0.8026
121 S A -0.8654
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 -0.36 5.2633 View CSV PDB
4.5 -0.411 5.173 View CSV PDB
5.0 -0.4743 5.0337 View CSV PDB
5.5 -0.5414 4.8658 View CSV PDB
6.0 -0.6038 4.6965 View CSV PDB
6.5 -0.6536 4.5525 View CSV PDB
7.0 -0.6878 4.4556 View CSV PDB
7.5 -0.7099 4.4068 View CSV PDB
8.0 -0.7245 4.3875 View CSV PDB
8.5 -0.7328 4.3804 View CSV PDB
9.0 -0.7336 4.3766 View CSV PDB