Project name: 7cab25b126f4eb6

Status: done

Started: 2025-10-25 23:44:18
Chain sequence(s) A: DIVMTQTPLSLSVTPGQPASISCKSSQSLLHGDGKTYLYWYLQKPGQPPQLLIYEVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCMQSIQLPRWTFGQ
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                                          (00:01:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7cab25b126f4eb6/tmp/folded.pdb                (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)
Show buried residues
Minimal score value
-3.0613
Maximal score value
1.7971
Average score
-0.5048
Total score value
-53.506
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 D A -1.7833
2 I A 0.0000
3 V A 0.9392
4 M A 0.0000
5 T A -0.4147
6 Q A -0.4180
7 T A 0.0004
8 P A 0.6788
9 L A 1.6204
10 S A 1.3490
11 L A 1.4370
12 S A 0.7023
13 V A 0.1088
14 T A -0.6534
15 P A -1.6416
16 G A -1.8376
17 Q A -1.9493
18 P A -1.7776
19 A A -0.7548
20 S A -0.3271
21 I A 0.1901
22 S A -0.7531
23 C A 0.0000
24 K A -2.2694
25 S A 0.0000
26 S A -1.0566
27 Q A -1.5390
28 S A -0.8537
29 L A 0.0000
30 L A 0.2235
31 H A -0.9545
32 G A -1.2866
33 D A -1.8574
34 G A -1.5642
35 K A -1.8178
36 T A -0.6146
37 Y A -0.0192
38 L A 0.0000
39 Y A 0.3356
40 W A 0.0000
41 Y A 0.4280
42 L A 0.0000
43 Q A -0.5285
44 K A -1.0184
45 P A -0.7690
46 G A -1.3753
47 Q A -1.8657
48 P A -1.3305
49 P A -0.8955
50 Q A -0.7611
51 L A 0.1185
52 L A 0.0000
53 I A 0.0000
54 Y A 0.0459
55 E A -1.0116
56 V A -0.6789
57 S A -0.7696
58 N A -1.0169
59 R A -1.0597
60 F A 0.3277
61 S A -0.1474
62 G A -0.5763
63 V A -0.5822
64 P A -1.1223
65 D A -2.3607
66 R A -2.0530
67 F A 0.0000
68 S A -1.3297
69 G A 0.0000
70 S A -0.9328
71 G A -1.0916
72 S A -0.7662
73 G A -0.9114
74 T A -1.6168
75 D A -2.3296
76 F A 0.0000
77 T A -0.9821
78 L A 0.0000
79 K A -1.4944
80 I A 0.0000
81 S A -2.1022
82 R A -3.0613
83 V A -2.0816
84 E A -2.3767
85 A A -1.1093
86 E A -1.8141
87 D A 0.0000
88 V A 1.0631
89 G A 0.8025
90 V A 1.7971
91 Y A 1.0492
92 Y A 0.8042
93 C A 0.0000
94 M A 0.0000
95 Q A 0.0000
96 S A 0.4067
97 I A 0.3539
98 Q A -0.3021
99 L A 0.7633
100 P A -0.0891
101 R A -1.1969
102 W A 0.5143
103 T A 0.7504
104 F A 1.4930
105 G A 0.0000
106 Q A -0.1549
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 -0.1546 3.3637 View CSV PDB
4.5 -0.203 3.3637 View CSV PDB
5.0 -0.2595 3.3637 View CSV PDB
5.5 -0.3151 3.3637 View CSV PDB
6.0 -0.3605 3.3637 View CSV PDB
6.5 -0.3883 3.3637 View CSV PDB
7.0 -0.3968 3.3637 View CSV PDB
7.5 -0.3912 3.3637 View CSV PDB
8.0 -0.3767 3.3637 View CSV PDB
8.5 -0.3545 3.3637 View CSV PDB
9.0 -0.3239 3.3637 View CSV PDB