Project name: 1adc92eebe98bca

Status: done

Started: 2026-05-20 13:31:06
Chain sequence(s) A: IKVMVALGGEDVAIKMSDRGGGVPLRKIERLFSYMYSTAPMPQLGAGGTPLAGFGYGLPISRLYAKYFQGDLQLYSMEGFGTDAVIYLKALSTDSVERLPVYNKSAWKHYQPTQEADDWCIPSTDPKNLSTYR
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:02:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1adc92eebe98bca/tmp/folded.pdb                (00:02:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:53)
Show buried residues
Minimal score value
-3.1272
Maximal score value
2.9656
Average score
-0.0513
Total score value
-6.826
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 I A 0.8924
2 K A -0.2473
3 V A 1.9178
4 M A 1.7972
5 V A 2.9656
6 A A 1.6957
7 L A 1.2539
8 G A -0.7918
9 G A -1.3659
10 E A -2.4352
11 D A -1.4524
12 V A 0.6240
13 A A 1.0176
14 I A 1.9849
15 K A 0.7069
16 M A 0.8289
17 S A -0.2929
18 D A -1.0970
19 R A -2.0598
20 G A -1.2791
21 G A -0.9942
22 G A -0.4601
23 V A 0.0784
24 P A -0.2815
25 L A 0.1477
26 R A -1.9938
27 K A -1.9048
28 I A -1.1001
29 E A -2.5303
30 R A -1.9538
31 L A -0.3851
32 F A 0.0112
33 S A 0.5438
34 Y A 2.2773
35 M A 1.9426
36 Y A 0.8975
37 S A 0.8897
38 T A 0.0881
39 A A 0.5451
40 P A 0.2778
41 M A 1.1813
42 P A 0.5834
43 Q A -0.4116
44 L A 0.7640
45 G A -0.2279
46 A A -0.4490
47 G A -0.7476
48 G A -0.4583
49 T A 0.0562
50 P A 0.6043
51 L A 1.5821
52 A A 1.3294
53 G A 0.0000
54 F A 2.6328
55 G A 2.1243
56 Y A 2.3850
57 G A 1.2454
58 L A 1.1741
59 P A 0.0000
60 I A 1.6012
61 S A 1.0653
62 R A 0.7013
63 L A 1.4708
64 Y A 1.7739
65 A A 0.0000
66 K A 0.2353
67 Y A 0.7400
68 F A 0.4179
69 Q A -0.4513
70 G A 0.0000
71 D A -0.0130
72 L A 0.0000
73 Q A 0.0678
74 L A 0.6578
75 Y A 1.5093
76 S A 0.7438
77 M A 0.6976
78 E A -0.9168
79 G A -0.7772
80 F A 0.1046
81 G A 0.0000
82 T A -0.1200
83 D A -0.0840
84 A A 0.2750
85 V A 0.0000
86 I A 0.6596
87 Y A 0.3385
88 L A 0.0795
89 K A -1.0394
90 A A -0.8141
91 L A -0.4868
92 S A -0.0473
93 T A -0.2989
94 D A -1.3517
95 S A -0.3340
96 V A 0.3010
97 E A -1.2219
98 R A -0.7168
99 L A 1.0576
100 P A 0.9858
101 V A 2.0083
102 Y A 1.5239
103 N A -0.9277
104 K A -2.1655
105 S A -1.2966
106 A A -0.5589
107 W A -0.8009
108 K A -2.2833
109 H A -1.4304
110 Y A 0.1681
111 Q A -0.8856
112 P A -1.1491
113 T A -1.6145
114 Q A -2.4484
115 E A -3.1272
116 A A -2.1729
117 D A -2.3541
118 D A -1.9189
119 W A 0.5673
120 C A 1.4360
121 I A 1.9712
122 P A 0.5860
123 S A -0.7279
124 T A -1.0816
125 D A -2.6457
126 P A -2.1861
127 K A -2.3662
128 N A -1.5214
129 L A 0.4532
130 S A -0.0651
131 T A -0.0970
132 Y A 0.3981
133 R A -1.0504
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 0.4289 5.43 View CSV PDB
4.5 0.3516 5.43 View CSV PDB
5.0 0.2578 5.43 View CSV PDB
5.5 0.1671 5.43 View CSV PDB
6.0 0.098 5.43 View CSV PDB
6.5 0.0619 5.43 View CSV PDB
7.0 0.057 5.43 View CSV PDB
7.5 0.0717 5.4299 View CSV PDB
8.0 0.0972 5.4297 View CSV PDB
8.5 0.1314 5.4291 View CSV PDB
9.0 0.1749 5.4271 View CSV PDB