Project name: fd3da99a9cf9462

Status: done

Started: 2025-10-26 00:58:27
Chain sequence(s) A: GERATINCKSSQSLLSSSNNNNYLAWYQQKSGQPPKLLIYWASTRESGVPDRFSGSGSGTDFTLTISSLQAEDVAIYYCQQYYSAQYTFGQGTKVEIK
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                                          (00:01:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fd3da99a9cf9462/tmp/folded.pdb                (00:01:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:21)
Show buried residues
Minimal score value
-2.9932
Maximal score value
1.6513
Average score
-0.7754
Total score value
-75.9914
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 G A -1.7366
2 E A -2.8647
3 R A -2.9932
4 A A -1.4583
5 T A -0.8125
6 I A 0.0000
7 N A -1.9839
8 C A -1.8208
9 K A -2.7883
10 S A -1.5007
11 S A -1.2459
12 Q A -1.3242
13 S A -0.8404
14 L A 0.0000
15 L A -0.1199
16 S A -0.4930
17 S A -0.9500
18 S A -1.0303
19 N A -1.5626
20 N A -1.7182
21 N A -0.8362
22 N A -0.1246
23 Y A 0.5679
24 L A 0.0000
25 A A 0.0000
26 W A 0.0000
27 Y A -0.0738
28 Q A 0.0000
29 Q A -1.4577
30 K A -1.8187
31 S A -1.0789
32 G A -1.4204
33 Q A -2.1634
34 P A -1.6306
35 P A -1.4910
36 K A -1.9531
37 L A -0.6505
38 L A 0.0000
39 I A 0.0000
40 Y A 0.2918
41 W A 0.4288
42 A A 0.0000
43 S A -0.4564
44 T A -0.5149
45 R A -1.4238
46 E A -1.3246
47 S A -0.9319
48 G A -1.1264
49 V A 0.0000
50 P A -1.4698
51 D A -2.2225
52 R A -1.5488
53 F A 0.0000
54 S A -0.8900
55 G A -0.3897
56 S A -0.7868
57 G A -1.2562
58 S A -1.0394
59 G A -1.1128
60 T A -1.7157
61 D A -2.6181
62 F A 0.0000
63 T A -1.2845
64 L A 0.0000
65 T A -0.7298
66 I A 0.0000
67 S A -1.7340
68 S A -1.9464
69 L A 0.0000
70 Q A -1.5118
71 A A -0.8732
72 E A -1.8427
73 D A 0.0000
74 V A -0.7347
75 A A 0.0000
76 I A -0.9477
77 Y A 0.0000
78 Y A -0.1388
79 C A 0.0000
80 Q A 0.0000
81 Q A 0.6500
82 Y A 1.0961
83 Y A 0.8792
84 S A 0.2810
85 A A -0.0335
86 Q A -0.2264
87 Y A 1.2701
88 T A 1.1135
89 F A 1.6513
90 G A -0.2383
91 Q A -1.0246
92 G A -0.8748
93 T A -1.4813
94 K A -2.1556
95 V A 0.0000
96 E A -1.8747
97 I A -0.4552
98 K A -1.3429
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 -0.6746 4.1113 View CSV PDB
4.5 -0.7239 4.1113 View CSV PDB
5.0 -0.7817 4.1113 View CSV PDB
5.5 -0.8373 4.1113 View CSV PDB
6.0 -0.8786 4.1113 View CSV PDB
6.5 -0.8948 4.1113 View CSV PDB
7.0 -0.8838 4.1113 View CSV PDB
7.5 -0.8538 4.1113 View CSV PDB
8.0 -0.8137 4.1112 View CSV PDB
8.5 -0.7668 4.111 View CSV PDB
9.0 -0.7134 4.1103 View CSV PDB