Project name: b21da29b5feca10

Status: done

Started: 2026-07-22 06:39:58
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGRTFSSYNLGWFRQAPGKELEFVCGIHRSDSSTLYYYDVKGRFTCSRDNSKNTVYLQMNSLRAEDTAVYYCAADDRSFGGINMNVKVYDYWGQGTLVTVSS
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b21da29b5feca10/tmp/folded.pdb                (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:24)
Show buried residues
Minimal score value
-3.036
Maximal score value
1.7505
Average score
-0.6602
Total score value
-83.183
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 -2.6514
2 V A 0.0000
3 Q A -1.7111
4 L A 0.0000
5 V A 1.2014
6 E A 0.0000
7 S A -0.1882
8 G A -0.8024
9 G A 0.1015
10 G A 0.6104
11 L A 1.3339
12 V A 0.0000
13 Q A -1.3810
14 P A -1.5713
15 G A -1.3453
16 G A -0.9514
17 S A -1.3181
18 L A -1.0955
19 R A -2.2408
20 L A 0.0000
21 S A -0.4031
22 C A 0.0000
23 A A -0.1341
24 A A -0.9087
25 S A -1.6809
26 G A -2.3373
27 R A -2.7880
28 T A -1.3312
29 F A 0.0000
30 S A -1.2140
31 S A -0.6839
32 Y A 0.0000
33 N A 0.0000
34 L 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 -1.2647
40 A A -1.4441
41 P A -1.2783
42 G A -1.8399
43 K A -3.0360
44 E A -2.9124
45 L A -1.3846
46 E A -1.1359
47 F A 0.0000
48 V A 0.0000
49 C A 0.0000
50 G A 0.0000
51 I A 0.0000
52 H A -1.1735
53 R A -1.1699
54 S A -1.4989
55 D A -2.4085
56 S A -1.3476
57 S A -0.9209
58 T A -0.3502
59 L A 0.3957
60 Y A 0.0840
61 Y A 0.0760
62 Y A 0.0356
63 D A -1.6679
64 V A 0.0000
65 K A -1.9509
66 G A -1.5724
67 R A -1.6380
68 F A 0.0000
69 T A -0.9000
70 C A 0.0000
71 S A -0.7027
72 R A 0.0000
73 D A -1.9056
74 N A -2.2814
75 S A -1.7699
76 K A -2.4948
77 N A -2.1106
78 T A 0.0000
79 V A 0.0000
80 Y A -0.6145
81 L A 0.0000
82 Q A -1.5015
83 M A 0.0000
84 N A -1.4330
85 S A -1.1678
86 L A 0.0000
87 R A -2.1593
88 A A -1.6700
89 E A -2.1823
90 D A 0.0000
91 T A -0.3784
92 A A 0.0000
93 V A 0.8677
94 Y A 0.0000
95 Y A 0.3849
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 D A 0.0000
100 D A -1.4477
101 R A -0.8842
102 S A 0.0155
103 F A 1.3798
104 G A 0.2103
105 G A -0.1801
106 I A 0.0210
107 N A -0.4243
108 M A -0.0987
109 N A -0.7844
110 V A -0.7599
111 K A -1.8304
112 V A -1.1975
113 Y A 0.0000
114 D A -2.0617
115 Y A -1.0177
116 W A -0.0950
117 G A -0.0365
118 Q A -0.8116
119 G A 0.1712
120 T A 0.6746
121 L A 1.7505
122 V A 0.0000
123 T A 0.3558
124 V A 0.0000
125 S A -0.6995
126 S A -0.5195
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 -0.6613 3.1914 View CSV PDB
4.5 -0.7079 3.1677 View CSV PDB
5.0 -0.7642 3.1412 View CSV PDB
5.5 -0.8203 3.1137 View CSV PDB
6.0 -0.8662 3.0859 View CSV PDB
6.5 -0.8947 3.058 View CSV PDB
7.0 -0.9056 3.0303 View CSV PDB
7.5 -0.9049 3.003 View CSV PDB
8.0 -0.8977 2.9772 View CSV PDB
8.5 -0.885 2.9549 View CSV PDB
9.0 -0.8649 2.9394 View CSV PDB