Project name: 2acdacc06e13750

Status: done

Started: 2025-02-22 16:59:08
Chain sequence(s) A: MSQQQFNAGQNRGQAQEKAEQWTESAKQTAQSACDKTADLTQSARDKAADLTQSARDKTADGSHSANKSAQHNQEQAAGLFGQTGESVKNMAQGALDGVKNSLGMNEKK
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2acdacc06e13750/tmp/folded.pdb                (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:18)
Show buried residues
Minimal score value
-4.694
Maximal score value
1.3607
Average score
-2.2402
Total score value
-244.1852
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 0.3021
2 S A -0.7163
3 Q A -1.6223
4 Q A -1.9948
5 Q A -1.7085
6 F A -0.5244
7 N A -2.5164
8 A A -2.3335
9 G A -2.3180
10 Q A -3.1273
11 N A -3.5073
12 R A -4.1257
13 G A -3.7959
14 Q A -4.2409
15 A A -3.6426
16 Q A -4.3421
17 E A -4.6940
18 K A -4.1483
19 A A -3.0861
20 E A -4.1556
21 Q A -3.5849
22 W A -1.7841
23 T A -2.4709
24 E A -3.5419
25 S A -2.2652
26 A A -2.0326
27 K A -3.2627
28 Q A -2.7975
29 T A -1.9168
30 A A -1.7722
31 Q A -2.6176
32 S A -2.0447
33 A A -1.6836
34 C A -1.3390
35 D A -3.0130
36 K A -2.8655
37 T A -1.5414
38 A A -2.0097
39 D A -2.8333
40 L A -0.8163
41 T A -1.7998
42 Q A -3.1438
43 S A -2.2526
44 A A -2.4246
45 R A -3.7285
46 D A -4.2615
47 K A -3.6580
48 A A -2.3893
49 A A -2.7470
50 D A -3.3375
51 L A -1.1780
52 T A -2.0988
53 Q A -3.2896
54 S A -2.5399
55 A A -2.3467
56 R A -3.9222
57 D A -4.2609
58 K A -4.1442
59 T A -3.1153
60 A A -2.4683
61 D A -3.1834
62 G A -2.2287
63 S A -1.7078
64 H A -2.3136
65 S A -2.3629
66 A A -2.3331
67 N A -3.0185
68 K A -3.5995
69 S A -2.9253
70 A A -2.9694
71 Q A -4.0396
72 H A -4.1733
73 N A -4.0960
74 Q A -3.7994
75 E A -3.6979
76 Q A -2.7053
77 A A -1.3681
78 A A -0.8827
79 G A -0.7071
80 L A 0.8732
81 F A 1.3607
82 G A -0.3040
83 Q A -0.9954
84 T A -0.3270
85 G A -0.8041
86 E A -2.3600
87 S A -1.3659
88 V A -0.5745
89 K A -2.5424
90 N A -2.1043
91 M A -0.3815
92 A A -0.8728
93 Q A -1.5413
94 G A -1.1271
95 A A -0.4609
96 L A -0.0135
97 D A -1.2739
98 G A -0.7313
99 V A 0.6548
100 K A -0.7032
101 N A -1.4929
102 S A -0.1174
103 L A 0.8472
104 G A -0.4665
105 M A -0.6738
106 N A -2.7622
107 E A -3.5635
108 K A -3.5414
109 K A -3.1114
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 -1.6084 4.6373 View CSV PDB
4.5 -1.7385 4.5704 View CSV PDB
5.0 -1.9014 4.4711 View CSV PDB
5.5 -2.0635 4.3552 View CSV PDB
6.0 -2.1897 4.2409 View CSV PDB
6.5 -2.2584 4.1468 View CSV PDB
7.0 -2.2707 4.0868 View CSV PDB
7.5 -2.2436 4.0582 View CSV PDB
8.0 -2.1939 4.0473 View CSV PDB
8.5 -2.1274 4.0436 View CSV PDB
9.0 -2.0388 4.0424 View CSV PDB