Project name: 8ed7a5cf8470326

Status: done

Started: 2025-02-22 16:22:01
Chain sequence(s) A: MASQQEKKQLDERAKKGETVVPGGTGGKSFEAQQHLAEGRSRGGQTRKEQLGTEGYQQMGRKGGLSTGDKPGGEHAEEEGVEIDESKFRTKT
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                                          (00:02:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8ed7a5cf8470326/tmp/folded.pdb                (00:02:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:18)
Show buried residues
Minimal score value
-4.3816
Maximal score value
0.6305
Average score
-2.4049
Total score value
-221.2547
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 0.6305
2 A A -0.8499
3 S A -1.8911
4 Q A -2.9951
5 Q A -3.7425
6 E A -3.9463
7 K A -3.7250
8 K A -4.2135
9 Q A -3.8481
10 L A -3.4035
11 D A -3.9672
12 E A -3.8128
13 R A -3.4236
14 A A 0.0000
15 K A -4.2546
16 K A -3.7803
17 G A -3.0606
18 E A -2.6299
19 T A -1.3936
20 V A -0.8947
21 V A 0.0000
22 P A -0.6475
23 G A -1.2066
24 G A 0.0000
25 T A -0.8921
26 G A -1.2996
27 G A -2.0528
28 K A -3.6199
29 S A -3.1223
30 F A -2.6000
31 E A -2.5111
32 A A -1.9484
33 Q A 0.0000
34 Q A -2.3077
35 H A -2.4482
36 L A -2.0264
37 A A -2.5932
38 E A -3.3281
39 G A -3.1140
40 R A -3.6447
41 S A -3.3181
42 R A -3.8662
43 G A -3.3335
44 G A -3.1558
45 Q A -3.5013
46 T A -3.2131
47 R A -3.4112
48 K A -3.4039
49 E A -3.2888
50 Q A -3.1049
51 L A -2.8563
52 G A -2.3905
53 T A -2.0075
54 E A -2.4627
55 G A 0.0000
56 Y A -2.0840
57 Q A -2.3416
58 Q A -2.4633
59 M A -1.7428
60 G A -1.7810
61 R A -1.9509
62 K A -2.1785
63 G A -1.5243
64 G A -1.2993
65 L A -1.3169
66 S A -1.5974
67 T A -1.3193
68 G A -1.6068
69 D A -2.4161
70 K A -2.2367
71 P A -1.8016
72 G A 0.0000
73 G A -2.5603
74 E A -3.5307
75 H A -3.1210
76 A A 0.0000
77 E A -4.3816
78 E A -4.1789
79 E A -3.8800
80 G A -3.0430
81 V A -2.5832
82 E A -2.7263
83 I A -2.1136
84 D A -2.2448
85 E A -2.8866
86 S A -1.9908
87 K A -2.6997
88 F A -2.5193
89 R A -2.8879
90 T A -2.6305
91 K A -2.4699
92 T A -1.2679
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 -2.24 1.7849 View CSV PDB
4.5 -2.3751 1.7579 View CSV PDB
5.0 -2.5536 1.7234 View CSV PDB
5.5 -2.7368 1.6873 View CSV PDB
6.0 -2.8825 1.655 View CSV PDB
6.5 -2.9565 1.6321 View CSV PDB
7.0 -2.9484 1.62 View CSV PDB
7.5 -2.8795 1.6151 View CSV PDB
8.0 -2.7789 1.6134 View CSV PDB
8.5 -2.6646 1.6129 View CSV PDB
9.0 -2.5442 1.6127 View CSV PDB