Project name: 216

Status: done

Started: 2026-05-09 17:10:56
Chain sequence(s) A: FGHTPLHLAAYCGHLEIVKVLLKNGADVNAKDKFGHTPLHLAAYCGHLEIVKVLLKNGADVNAKDKFGKTPFDLAIDCGHLEIVEVLEKL
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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/38c7307339d4ed4/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)
Show buried residues
Minimal score value
-2.7155
Maximal score value
1.6398
Average score
-0.7446
Total score value
-67.0174
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 F A 0.8650
2 G A -0.6514
3 H A -0.5236
4 T A -0.4618
5 P A 0.0904
6 L A 0.0000
7 H A 0.0000
8 L A 1.4809
9 A A 0.0000
10 A A 0.0000
11 Y A 1.6398
12 C A 1.2838
13 G A 0.1625
14 H A -0.4799
15 L A -0.7504
16 E A -1.1418
17 I A 0.5234
18 V A 0.0000
19 K A -1.1377
20 V A 0.4175
21 L A -0.3363
22 L A -1.3713
23 K A -1.9457
24 N A -2.0608
25 G A -1.6454
26 A A -1.5307
27 D A -2.3971
28 V A -1.5383
29 N A -1.7860
30 A A -1.7186
31 K A -2.6633
32 D A 0.0000
33 K A -1.6099
34 F A -0.7995
35 G A -1.7053
36 H A -1.5820
37 T A 0.0000
38 P A 0.0000
39 L A 0.0000
40 H A 0.0000
41 L A 0.0000
42 A A 0.0000
43 A A 0.0000
44 Y A 0.6983
45 C A 0.7630
46 G A 0.0374
47 H A -0.5984
48 L A -0.9873
49 E A -1.9023
50 I A 0.0000
51 V A 0.0000
52 K A -1.8480
53 V A -1.6560
54 L A 0.0000
55 L A -1.4268
56 K A -2.3486
57 N A -2.7155
58 G A -1.7973
59 A A -1.7134
60 D A -1.8766
61 V A -0.7162
62 N A -1.8168
63 A A -2.1136
64 K A -2.6870
65 D A 0.0000
66 K A -1.6033
67 F A 0.5356
68 G A -0.8908
69 K A -1.6571
70 T A -1.5183
71 P A 0.0000
72 F A -0.6892
73 D A -1.3564
74 L A 0.0000
75 A A 0.0000
76 I A 0.5237
77 D A -0.9378
78 C A -0.0775
79 G A -0.1166
80 H A 0.0236
81 L A 0.1744
82 E A -1.6484
83 I A 0.0000
84 V A -1.2355
85 E A -2.5049
86 V A -1.4904
87 L A 0.0000
88 E A -2.4868
89 K A -2.0872
90 L A 0.1041
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 -0.5199 3.1709 View CSV PDB
4.5 -0.6045 2.9576 View CSV PDB
5.0 -0.7069 2.6571 View CSV PDB
5.5 -0.8042 2.482 View CSV PDB
6.0 -0.8696 2.5281 View CSV PDB
6.5 -0.882 2.6822 View CSV PDB
7.0 -0.8399 2.8837 View CSV PDB
7.5 -0.7609 3.1096 View CSV PDB
8.0 -0.6618 3.3453 View CSV PDB
8.5 -0.5494 3.5839 View CSV PDB
9.0 -0.4248 3.8219 View CSV PDB