Project name: ee1dd1c68c53d37

Status: done

Started: 2025-10-25 22:09:37
Chain sequence(s) A: DIQMTQSPSTLSASVGDRVTITCRASQSVSVFLAWWQQKPGKAPRFLIFRASSLESGVPSRFSGSGSGTEFTLTINSLQPDDFATYYCQQYDSFPSTFGQGTKLEIK
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                                          (00:01:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ee1dd1c68c53d37/tmp/folded.pdb                (00:01:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)
Show buried residues
Minimal score value
-3.0055
Maximal score value
1.3678
Average score
-0.5791
Total score value
-61.9585
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 -1.8882
2 I A -1.5202
3 Q A -2.0436
4 M A 0.0000
5 T A -1.2497
6 Q A 0.0000
7 S A -0.8417
8 P A -0.5524
9 S A -0.7583
10 T A -0.6898
11 L A -0.3597
12 S A -0.5885
13 A A 0.0000
14 S A -0.2226
15 V A 0.2783
16 G A -0.9435
17 D A -1.8154
18 R A -2.5807
19 V A 0.0000
20 T A -0.7064
21 I A 0.0000
22 T A -0.9421
23 C A 0.0000
24 R A -3.0055
25 A A 0.0000
26 S A -2.0523
27 Q A -2.2571
28 S A -1.2847
29 V A 0.0000
30 S A -0.2819
31 V A 0.2776
32 F A 0.7549
33 L A 0.0000
34 A A 0.0000
35 W A 0.0000
36 W A 0.2429
37 Q A 0.0000
38 Q A -1.4836
39 K A -2.0114
40 P A -1.3763
41 G A -1.6412
42 K A -2.4534
43 A A -1.4688
44 P A -1.2742
45 R A -1.2543
46 F A -0.0658
47 L A 0.0000
48 I A 0.0000
49 F A 0.0528
50 R A -0.9973
51 A A 0.0000
52 S A -0.5246
53 S A -0.4302
54 L A -0.0023
55 E A -0.3195
56 S A -0.4560
57 G A -0.5487
58 V A -0.3650
59 P A -0.5405
60 S A -0.5596
61 R A -1.1711
62 F A 0.0000
63 S A -0.4526
64 G A -0.4732
65 S A -0.8772
66 G A -1.3129
67 S A -0.9595
68 G A -0.9858
69 T A -1.9531
70 E A -2.6712
71 F A 0.0000
72 T A -0.8894
73 L A 0.0000
74 T A -0.8163
75 I A 0.0000
76 N A -2.0776
77 S A -1.5114
78 L A 0.0000
79 Q A -1.1276
80 P A -0.8352
81 D A -1.9205
82 D A 0.0000
83 F A -0.4928
84 A A 0.0000
85 T A -0.8499
86 Y A 0.0000
87 Y A 0.3267
88 C A 0.0000
89 Q A 0.0000
90 Q A 0.0000
91 Y A 0.7794
92 D A -0.0518
93 S A 0.3473
94 F A 1.3678
95 P A 0.7464
96 S A 0.3122
97 T A 0.1403
98 F A 0.9766
99 G A 0.0000
100 Q A -0.9835
101 G A 0.0000
102 T A 0.0000
103 K A -1.1725
104 L A 0.0000
105 E A -0.6234
106 I A 0.8278
107 K A -0.8240
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 -0.4603 3.9975 View CSV PDB
4.5 -0.4957 3.9329 View CSV PDB
5.0 -0.5404 3.8473 View CSV PDB
5.5 -0.5877 3.7437 View CSV PDB
6.0 -0.6287 3.6272 View CSV PDB
6.5 -0.6562 3.5043 View CSV PDB
7.0 -0.6689 3.3792 View CSV PDB
7.5 -0.6706 3.254 View CSV PDB
8.0 -0.6656 3.1308 View CSV PDB
8.5 -0.6551 3.0137 View CSV PDB
9.0 -0.6384 2.911 View CSV PDB