Project name: 25cb5695ff767d7

Status: done

Started: 2025-10-26 00:09:57
Chain sequence(s) A: ALTQPASVSGSPGQWITISCTGTSSDIGDYNYVSWYQQHPGTAPKLLIYGVTNRPSGVSNHFSGSKSGNTASLTISGLRAEDEADYYCSSYTSGSTRHVFGTGTKVTVL
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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/25cb5695ff767d7/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:46)
Show buried residues
Minimal score value
-2.8666
Maximal score value
1.5962
Average score
-0.6272
Total score value
-68.3607
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 0.3480
2 L A 0.0000
3 T A 0.1227
4 Q A 0.0000
5 P A -0.3757
6 A A -0.5119
7 S A -0.8254
8 V A -0.4719
9 S A -0.0814
10 G A 0.0000
11 S A -0.1454
12 P A -0.9584
13 G A -1.2430
14 Q A -0.8846
15 W A 0.3923
16 I A 0.0000
17 T A 0.1770
18 I A 0.0000
19 S A -0.1914
20 C A 0.0000
21 T A -0.4747
22 G A -0.2773
23 T A -0.8497
24 S A -1.2049
25 S A -0.9839
26 D A 0.0000
27 I A 0.0000
28 G A -1.7076
29 D A -2.1154
30 Y A -1.0155
31 N A -0.8791
32 Y A 0.5888
33 V A 0.0000
34 S A 0.4969
35 W A 0.0000
36 Y A 0.0505
37 Q A 0.0000
38 Q A -1.2558
39 H A -1.6126
40 P A -0.9016
41 G A -0.7572
42 T A -0.7271
43 A A -0.5836
44 P A -0.8822
45 K A -1.0960
46 L A -0.2049
47 L A 0.0000
48 I A 0.0000
49 Y A 0.0709
50 G A -0.2225
51 V A 0.0000
52 T A -0.8842
53 N A -1.5702
54 R A -2.2456
55 P A -1.1058
56 S A -0.9892
57 G A -1.0386
58 V A 0.0000
59 S A -1.4411
60 N A -2.1380
61 H A -1.5432
62 F A -1.2423
63 S A -1.0393
64 G A 0.0000
65 S A -0.7719
66 K A -1.1020
67 S A -0.8955
68 G A -1.3253
69 N A -1.4679
70 T A -0.8331
71 A A 0.0000
72 S A -0.3573
73 L A 0.0000
74 T A -0.0788
75 I A 0.0000
76 S A -0.8157
77 G A -1.1010
78 L A 0.0000
79 R A -2.8538
80 A A -1.9683
81 E A -2.8666
82 D A -2.3146
83 E A -2.3937
84 A A 0.0000
85 D A -1.3185
86 Y A 0.0000
87 Y A 0.2207
88 C A 0.0000
89 S A 0.0000
90 S A 0.0000
91 Y A -0.5784
92 T A -1.1384
93 S A -1.2036
94 G A -1.2565
95 S A -1.1013
96 T A -1.5166
97 R A -2.4521
98 H A -1.2789
99 V A 0.2277
100 F A 1.5962
101 G A 0.8295
102 T A 0.3479
103 G A 0.0000
104 T A 0.0000
105 K A -2.0401
106 V A 0.0000
107 T A -0.8388
108 V A -0.4836
109 L A 1.2007
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 -0.6116 3.3037 View CSV PDB
4.5 -0.6372 3.3067 View CSV PDB
5.0 -0.6674 3.3155 View CSV PDB
5.5 -0.6927 3.3384 View CSV PDB
6.0 -0.703 3.3836 View CSV PDB
6.5 -0.6951 3.4434 View CSV PDB
7.0 -0.6771 3.4934 View CSV PDB
7.5 -0.6582 3.5208 View CSV PDB
8.0 -0.6411 3.5318 View CSV PDB
8.5 -0.6247 3.5356 View CSV PDB
9.0 -0.6075 3.5367 View CSV PDB