Project name: afa28d82ca55153

Status: done

Started: 2025-10-26 00:24:34
Chain sequence(s) A: ALTQPPSASGSPGQSVTISCTGTSSDVGGYNYVSWYQQHPGKAPKLMIYEVSKRPSGVPDRFSGSKSGNTASLTVSGLQAEDEADYYCSSYAGSNNFEVFGGGTKLTVL
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                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/afa28d82ca55153/tmp/folded.pdb                (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)
Show buried residues
Minimal score value
-2.4234
Maximal score value
1.3313
Average score
-0.7189
Total score value
-78.365
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 A A 0.1339
2 L A 0.0000
3 T A -0.1787
4 Q A -0.4705
5 P A -0.6867
6 P A -1.0138
7 S A -1.1093
8 A A -0.8274
9 S A -0.4062
10 G A 0.0000
11 S A -0.2807
12 P A -1.0104
13 G A -1.4425
14 Q A -1.7932
15 S A -1.2146
16 V A 0.0000
17 T A -0.2067
18 I A 0.0000
19 S A -0.2525
20 C A 0.0000
21 T A -0.5184
22 G A -0.4502
23 T A -0.7257
24 S A -0.8501
25 S A -0.6568
26 D A -0.6206
27 V A 0.0000
28 G A -1.1701
29 G A -0.9208
30 Y A -0.6746
31 N A -1.2550
32 Y A -0.6235
33 V A 0.0000
34 S A -0.1165
35 W A 0.0000
36 Y A -0.2510
37 Q A 0.0000
38 Q A -1.9208
39 H A -2.1940
40 P A -1.4344
41 G A -1.5375
42 K A -2.4234
43 A A -1.5128
44 P A -1.5573
45 K A -1.7412
46 L A -0.2786
47 M A 0.0000
48 I A 0.0000
49 Y A -0.9925
50 E A -1.7800
51 V A -1.2481
52 S A -1.5991
53 K A -2.3701
54 R A -2.0304
55 P A -1.0047
56 S A -0.7978
57 G A -0.8713
58 V A -0.9845
59 P A -1.3492
60 D A -2.2410
61 R A -1.5036
62 F A 0.0000
63 S A -1.0674
64 G A 0.0000
65 S A -0.9726
66 K A -1.1917
67 S A -0.8841
68 G A -1.1310
69 N A -1.2293
70 T A -0.8085
71 A A 0.0000
72 S A -0.3518
73 L A 0.0000
74 T A -0.3033
75 V A 0.0000
76 S A -1.2646
77 G A -1.3891
78 L A 0.0000
79 Q A -1.7299
80 A A -1.2986
81 E A -2.3840
82 D A 0.0000
83 E A -2.0912
84 A A 0.0000
85 D A -1.7744
86 Y A 0.0000
87 Y A -0.1092
88 C A 0.0000
89 S A 0.0000
90 S A 0.0000
91 Y A 0.0723
92 A A -0.1845
93 G A -0.7617
94 S A -0.9027
95 N A -1.4562
96 N A -0.9707
97 F A 0.4669
98 E A -0.2546
99 V A 0.5156
100 F A 0.9640
101 G A 0.3394
102 G A -0.4776
103 G A -0.7061
104 T A 0.0000
105 K A -2.3679
106 L A 0.0000
107 T A -0.7582
108 V A -0.2687
109 L A 1.3313
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 -0.4377 3.2432 View CSV PDB
4.5 -0.4795 3.0995 View CSV PDB
5.0 -0.5299 2.9317 View CSV PDB
5.5 -0.5792 2.7655 View CSV PDB
6.0 -0.6141 2.6269 View CSV PDB
6.5 -0.6224 2.537 View CSV PDB
7.0 -0.6029 2.4982 View CSV PDB
7.5 -0.5652 2.4909 View CSV PDB
8.0 -0.5181 2.4885 View CSV PDB
8.5 -0.4655 2.4877 View CSV PDB
9.0 -0.4089 2.4873 View CSV PDB