Project name: a4bc7cc74f64e3b

Status: done

Started: 2026-03-27 00:04:54
Chain sequence(s) A: MASNTSFLFATIAILLVLNISGRTLPETEDSTNIAARLNGGGLMECWNALYELKSCTNEIVLFFLNGETKLGVDCCQAVEVITTDCWPAMLTSLGFTSDETNVLRGFCQSPNSGGSSPAPSSVKL
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a4bc7cc74f64e3b/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)
Show buried residues
Minimal score value
-3.3814
Maximal score value
4.7229
Average score
-0.0627
Total score value
-7.8318
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 M A 0.6970
2 A A 0.2596
3 S A 0.0315
4 N A -0.0556
5 T A 0.7798
6 S A 1.3119
7 F A 2.5757
8 L A 2.6863
9 F A 3.4398
10 A A 2.9686
11 T A 3.2521
12 I A 4.1216
13 A A 4.0453
14 I A 4.6873
15 L A 4.6526
16 L A 4.5250
17 V A 4.7229
18 L A 3.8022
19 N A 1.8983
20 I A 2.3369
21 S A 0.1969
22 G A -0.7246
23 R A -1.4322
24 T A -0.7186
25 L A 0.2574
26 P A -0.8923
27 E A -2.3985
28 T A -2.2610
29 E A -3.3814
30 D A -3.0785
31 S A -1.6953
32 T A -1.2966
33 N A -1.2639
34 I A 0.5648
35 A A -0.0848
36 A A -0.9984
37 R A -1.4468
38 L A -0.4366
39 N A -1.4985
40 G A -1.5923
41 G A -1.5284
42 G A -1.7076
43 L A 0.0000
44 M A -1.0076
45 E A -2.0906
46 C A 0.0000
47 W A -0.1893
48 N A -1.5319
49 A A 0.0000
50 L A -0.0053
51 Y A -0.3866
52 E A -2.0648
53 L A -1.1550
54 K A -2.0270
55 S A -1.6985
56 C A 0.0000
57 T A -1.1739
58 N A -1.2769
59 E A -0.8504
60 I A 0.5780
61 V A 1.5235
62 L A 0.9215
63 F A 0.8734
64 F A 2.6544
65 L A 2.0721
66 N A -0.2808
67 G A -0.6914
68 E A -1.8379
69 T A -1.5187
70 K A -1.7374
71 L A -0.7567
72 G A -0.3387
73 V A 0.5232
74 D A -1.5800
75 C A 0.0000
76 C A -0.4670
77 Q A -1.5510
78 A A 0.0000
79 V A -0.4306
80 E A -1.9961
81 V A -1.1556
82 I A -0.5679
83 T A -0.7145
84 T A -1.1692
85 D A -2.1258
86 C A 0.0000
87 W A -0.0354
88 P A -0.6778
89 A A -0.0706
90 M A 0.7207
91 L A 0.8679
92 T A 0.3895
93 S A 0.9865
94 L A 1.6628
95 G A 0.7152
96 F A 0.5729
97 T A -0.6688
98 S A -1.5041
99 D A -2.4097
100 E A -1.7215
101 T A 0.0000
102 N A -1.5148
103 V A -0.2904
104 L A 0.4003
105 R A -0.1764
106 G A 0.1179
107 F A 1.2799
108 C A 0.5458
109 Q A -0.7788
110 S A -0.7621
111 P A -0.6412
112 N A -1.5442
113 S A -1.1771
114 G A -1.3014
115 G A -0.9688
116 S A -0.5371
117 S A -0.1423
118 P A -0.4882
119 A A -0.3446
120 P A -0.5274
121 S A -0.2169
122 S A 0.1795
123 V A 1.1492
124 K A -0.1742
125 L A 1.1633
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 1.0211 6.9665 View CSV PDB
4.5 0.9289 6.9665 View CSV PDB
5.0 0.8112 6.9665 View CSV PDB
5.5 0.6874 6.9665 View CSV PDB
6.0 0.5764 6.9665 View CSV PDB
6.5 0.4931 6.9665 View CSV PDB
7.0 0.4421 6.9665 View CSV PDB
7.5 0.4153 6.9665 View CSV PDB
8.0 0.4021 6.9665 View CSV PDB
8.5 0.398 6.9665 View CSV PDB
9.0 0.4045 6.9665 View CSV PDB