Project name: e344c43b930aba9

Status: done

Started: 2025-12-30 05:34:37
Chain sequence(s) A: VVLAALLQGVQAQMQLKESGGGLVQPGGSLRLSCLFTGFNLDNYAIGWFRQAPGKVREGVSCISSTNENPSYSDSVKGRFTIVRDNTKNTVYLQMNGLKPEDAATYYCAADCSTGYQFYWGQGTQVTVAS
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                                          (00:01:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e344c43b930aba9/tmp/folded.pdb                (00:01:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:43)
Show buried residues
Minimal score value
-3.1583
Maximal score value
3.406
Average score
-0.6086
Total score value
-79.1148
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 V A 3.0511
2 V A 3.4060
3 L A 3.1215
4 A A 2.1706
5 A A 1.7563
6 L A 2.1326
7 L A 1.8797
8 Q A 0.1460
9 G A 0.2164
10 V A 0.7266
11 Q A -0.9663
12 A A -0.8573
13 Q A -1.5228
14 M A -1.1846
15 Q A -1.7034
16 L A 0.0000
17 K A -1.9518
18 E A 0.0000
19 S A -1.1078
20 G A -1.0691
21 G A -0.8324
22 G A -0.0630
23 L A 0.9910
24 V A 0.0000
25 Q A -1.3175
26 P A -1.5109
27 G A -1.3801
28 G A -0.9745
29 S A -1.2523
30 L A -0.7989
31 R A -1.7948
32 L A 0.0000
33 S A -0.4874
34 C A 0.0000
35 L A -0.3082
36 F A 0.0000
37 T A -0.9584
38 G A -1.2169
39 F A -1.1310
40 N A -2.1684
41 L A 0.0000
42 D A -2.6238
43 N A -2.0856
44 Y A -0.9945
45 A A -0.6689
46 I A 0.0000
47 G A 0.0000
48 W A 0.0000
49 F A -0.5358
50 R A 0.0000
51 Q A -1.5419
52 A A -1.5023
53 P A -1.0121
54 G A -1.2427
55 K A -1.7153
56 V A -0.1439
57 R A -1.4872
58 E A -1.5970
59 G A -0.9659
60 V A 0.0000
61 S A 0.0000
62 C A -0.2184
63 I A 0.0000
64 S A -1.6947
65 S A -1.6946
66 T A -1.8986
67 N A -2.7034
68 E A -3.1583
69 N A -2.5171
70 P A -1.3734
71 S A -1.1310
72 Y A -1.1135
73 S A -1.5673
74 D A -2.5480
75 S A -1.8122
76 V A 0.0000
77 K A -2.6782
78 G A -1.8381
79 R A -1.6897
80 F A 0.0000
81 T A -0.6248
82 I A 0.0000
83 V A 0.2529
84 R A -0.9033
85 D A -1.5238
86 N A -2.1564
87 T A -1.7164
88 K A -2.1954
89 N A -1.6978
90 T A 0.0000
91 V A 0.0000
92 Y A -0.1054
93 L A 0.0000
94 Q A -0.9374
95 M A 0.0000
96 N A -1.5984
97 G A -1.2995
98 L A 0.0000
99 K A -2.0708
100 P A -1.7679
101 E A -2.2384
102 D A 0.0000
103 A A -0.9452
104 A A 0.0000
105 T A -1.0131
106 Y A 0.0000
107 Y A -0.7754
108 C A 0.0000
109 A A 0.0000
110 A A 0.0000
111 D A 0.3608
112 C A 0.2360
113 S A -0.1779
114 T A 0.1455
115 G A 0.2019
116 Y A 1.4179
117 Q A 1.2083
118 F A 2.1502
119 Y A 1.2168
120 W A 0.1370
121 G A -1.0527
122 Q A -1.6923
123 G A -1.2324
124 T A -1.2749
125 Q A -1.2233
126 V A 0.0000
127 T A -0.3485
128 V A 0.0000
129 A A -0.3730
130 S A -0.7843
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 -0.3087 4.514 View CSV PDB
4.5 -0.3441 4.5029 View CSV PDB
5.0 -0.3862 4.4917 View CSV PDB
5.5 -0.4263 4.4805 View CSV PDB
6.0 -0.4554 4.4693 View CSV PDB
6.5 -0.4666 4.4584 View CSV PDB
7.0 -0.4596 4.4482 View CSV PDB
7.5 -0.4402 4.4396 View CSV PDB
8.0 -0.4139 4.4338 View CSV PDB
8.5 -0.3825 4.4305 View CSV PDB
9.0 -0.3455 4.4276 View CSV PDB