Project name: c2c0245fa984b3c

Status: done

Started: 2025-02-22 09:10:08
Chain sequence(s) A: MKLPIIFLTLLIFVSSCTSTLINGSSDEERTYSFSPTTSPFDPRSLNQELKIGRIGYCFDCARACMRRGKYIRTCSFERKLCRCSISDIK
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c2c0245fa984b3c/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)
Show buried residues
Minimal score value
-4.2714
Maximal score value
5.3644
Average score
-0.0279
Total score value
-2.5144
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 0.8084
2 K A 0.3185
3 L A 2.3729
4 P A 2.3487
5 I A 3.2337
6 I A 3.9132
7 F A 4.8628
8 L A 5.0956
9 T A 4.4717
10 L A 5.2358
11 L A 5.3644
12 I A 5.1691
13 F A 4.8531
14 V A 4.1628
15 S A 2.5658
16 S A 1.7923
17 C A 1.8400
18 T A 1.1299
19 S A 0.6904
20 T A 0.9838
21 L A 2.1397
22 I A 1.9308
23 N A -0.3310
24 G A -0.7797
25 S A -1.7514
26 S A -2.5264
27 D A -3.6222
28 E A -4.2714
29 E A -3.9571
30 R A -3.1900
31 T A -0.9674
32 Y A 0.8728
33 S A 0.9820
34 F A 2.0478
35 S A 0.7007
36 P A 0.2558
37 T A -0.0882
38 T A -0.1321
39 S A -0.0151
40 P A 0.3467
41 F A 1.2466
42 D A -0.4775
43 P A -1.1286
44 R A -2.5280
45 S A -1.7925
46 L A -0.8701
47 N A -2.4007
48 Q A -2.6077
49 E A -1.9846
50 L A -0.8375
51 K A -1.2213
52 I A 0.5054
53 G A -0.2246
54 R A -1.0787
55 I A 0.7844
56 G A 0.5903
57 Y A -0.2364
58 C A 0.3682
59 F A 0.8765
60 D A -1.1679
61 C A 0.0000
62 A A -0.6537
63 R A -1.8278
64 A A -1.7265
65 C A 0.0000
66 M A -1.4760
67 R A -2.8157
68 R A -2.9271
69 G A -1.8173
70 K A -1.3677
71 Y A -0.2108
72 I A 0.0969
73 R A -1.5889
74 T A -1.0342
75 C A -0.9414
76 S A 0.0000
77 F A -1.7581
78 E A -2.9981
79 R A -3.1955
80 K A -2.7873
81 L A -1.4450
82 C A -1.2255
83 R A -1.5762
84 C A -0.8362
85 S A -0.1206
86 I A 1.2701
87 S A -0.0954
88 D A -1.6661
89 I A -0.6940
90 K A -1.7688
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 0.2735 8.2214 View CSV PDB
4.5 0.183 8.2239 View CSV PDB
5.0 0.078 8.2312 View CSV PDB
5.5 -0.0236 8.2489 View CSV PDB
6.0 -0.1037 8.2817 View CSV PDB
6.5 -0.1503 8.327 View CSV PDB
7.0 -0.1655 8.3789 View CSV PDB
7.5 -0.1605 8.4333 View CSV PDB
8.0 -0.1442 8.4883 View CSV PDB
8.5 -0.1177 8.5432 View CSV PDB
9.0 -0.0783 8.5969 View CSV PDB