Project name: GL-24-145

Status: done

Started: 2026-04-29 10:16:00
Chain sequence(s) A: HHHHHHLVPRGSHMRPQGATVSLWETVQKWREYRRQCQRSLTEDPPPATDLFCNRTFDEYACWPDGEPGSFVNVSCPWYLPWASSVPQGHVYRFCTAEGLWLQKDNSSLPWRDLSECEESKRGERSSPEEQLLFLY
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 partially or entirely disordered. Average 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                                          (00:05:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1ec7fb36cf7f409/tmp/folded.pdb                (00:05:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:29)
Show buried residues
Minimal score value
-3.9628
Maximal score value
3.0625
Average score
-1.0083
Total score value
-137.123
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 H A -1.8264
2 H A -2.3363
3 H A -2.5540
4 H A -2.3758
5 H A -1.6629
6 H A -0.7078
7 L A 1.1792
8 V A 1.4886
9 P A -0.1716
10 R A -1.7416
11 G A -1.3959
12 S A -1.4697
13 H A -1.5910
14 M A -0.7633
15 R A -2.2159
16 P A -1.6953
17 Q A -1.8904
18 G A -1.4837
19 A A -0.3884
20 T A -0.2803
21 V A 0.3685
22 S A 0.1017
23 L A 0.0009
24 W A 0.3990
25 E A -1.0505
26 T A 0.0000
27 V A -0.4683
28 Q A -1.8342
29 K A -2.0935
30 W A -1.8388
31 R A -3.1101
32 E A -2.6955
33 Y A -2.2862
34 R A -3.6409
35 R A -3.9628
36 Q A -3.1120
37 C A 0.0000
38 Q A -3.1766
39 R A -3.8383
40 S A -2.7772
41 L A -2.1053
42 T A -2.1076
43 E A -3.0903
44 D A -2.5071
45 P A -1.3985
46 P A -1.3169
47 P A -1.0476
48 A A -0.4901
49 T A -0.8113
50 D A -1.3017
51 L A -0.5033
52 F A -0.7714
53 C A 0.0000
54 N A -1.2851
55 R A -1.0933
56 T A -0.7699
57 F A -0.8301
58 D A -0.8694
59 E A -1.3866
60 Y A -0.4888
61 A A 0.0000
62 C A -0.6543
63 W A 0.0000
64 P A -1.0598
65 D A -1.3401
66 G A 0.0000
67 E A -1.5754
68 P A -0.7707
69 G A -0.6072
70 S A 0.0802
71 F A 1.4407
72 V A 0.0000
73 N A -0.7929
74 V A -0.5423
75 S A -0.7344
76 C A 0.0000
77 P A 0.0000
78 W A 0.3546
79 Y A 0.0000
80 L A 0.0000
81 P A -0.1759
82 W A -0.2676
83 A A -0.3854
84 S A -0.3226
85 S A -0.7621
86 V A -1.0199
87 P A -0.9345
88 Q A -1.5584
89 G A 0.0000
90 H A -1.3768
91 V A 0.0000
92 Y A -0.1873
93 R A 0.0000
94 F A 0.8636
95 C A 0.0000
96 T A -0.1616
97 A A -0.8091
98 E A -1.3893
99 G A -0.6520
100 L A 0.5428
101 W A 0.0000
102 L A 0.4941
103 Q A -0.9358
104 K A -1.8503
105 D A -2.7183
106 N A -2.3494
107 S A -1.2652
108 S A -0.3600
109 L A 0.4230
110 P A 0.1358
111 W A -0.3709
112 R A -0.6049
113 D A -0.9083
114 L A -0.8164
115 S A -1.3487
116 E A -1.8601
117 C A 0.0000
118 E A -2.5999
119 E A -2.6535
120 S A -2.6460
121 K A -3.6286
122 R A -3.7582
123 G A -3.2956
124 E A -3.7959
125 R A -3.3703
126 S A -2.2445
127 S A -1.7737
128 P A -1.5421
129 E A -1.1909
130 E A -0.9023
131 Q A -0.7016
132 L A 0.8539
133 L A 0.0000
134 F A 2.7144
135 L A 3.0625
136 Y A 2.5540
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 -0.7738 5.3774 View CSV PDB
4.5 -0.8612 5.3449 View CSV PDB
5.0 -0.9695 5.3011 View CSV PDB
5.5 -1.0765 5.2531 View CSV PDB
6.0 -1.1611 5.2084 View CSV PDB
6.5 -1.2137 5.1744 View CSV PDB
7.0 -1.2404 5.1551 View CSV PDB
7.5 -1.2536 5.1468 View CSV PDB
8.0 -1.2605 5.1437 View CSV PDB
8.5 -1.2611 5.1425 View CSV PDB
9.0 -1.2538 5.1414 View CSV PDB