Project name: 6ce6be067b9f005

Status: done

Started: 2025-10-25 19:46:23
Chain sequence(s) A: DIQMTQSPSSLSASVGDRVTITCQASQDITHHLNWYQQKPGKAPKLLIYDASNLETGVPSRFSGSGSRTDFTFTISSLQPEDIATYYCQQYDYLPQTFGQGTKLEI
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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6ce6be067b9f005/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)
Show buried residues
Minimal score value
-3.2856
Maximal score value
1.3465
Average score
-0.6895
Total score value
-73.0892
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 -1.9676
2 I A 0.0000
3 Q A -1.9760
4 M A 0.0000
5 T A -0.9831
6 Q A 0.0000
7 S A -0.7766
8 P A -0.7244
9 S A -1.0560
10 S A -1.2980
11 L A -0.6566
12 S A -0.4666
13 A A -0.0745
14 S A 0.2109
15 V A 0.8156
16 G A -0.7373
17 D A -1.4777
18 R A -2.3021
19 V A 0.0000
20 T A -0.6347
21 I A 0.0000
22 T A -0.6512
23 C A 0.0000
24 Q A -2.3129
25 A A 0.0000
26 S A -2.1724
27 Q A -2.8261
28 D A -2.7915
29 I A 0.0000
30 T A -2.0253
31 H A -1.7468
32 H A -0.9617
33 L A 0.0000
34 N A 0.0709
35 W A 0.0000
36 Y A -0.0881
37 Q A 0.0000
38 Q A -1.5888
39 K A -1.9008
40 P A -1.2571
41 G A -1.5954
42 K A -2.4764
43 A A -1.5265
44 P A -1.4664
45 K A -1.8128
46 L A -0.3272
47 L A 0.0000
48 I A 0.0000
49 Y A -0.1968
50 D A -1.1045
51 A A 0.0000
52 S A -0.9548
53 N A -1.0214
54 L A -0.3501
55 E A -0.7575
56 T A -0.5405
57 G A -0.6137
58 V A 0.0000
59 P A -0.4644
60 S A -0.5141
61 R A -0.8014
62 F A 0.0000
63 S A -0.4385
64 G A 0.0000
65 S A -0.9544
66 G A -1.5375
67 S A -2.1936
68 R A -3.2856
69 T A -2.8489
70 D A -2.9188
71 F A 0.0000
72 T A -0.7085
73 F A 0.0000
74 T A -0.6061
75 I A 0.0000
76 S A -1.3975
77 S A -1.1413
78 L A 0.0000
79 Q A -0.6892
80 P A -0.7587
81 E A -1.7084
82 D A 0.0000
83 I A -0.8860
84 A A 0.0000
85 T A 0.0000
86 Y A 0.0000
87 Y A -0.0628
88 C A 0.0000
89 Q A 0.0000
90 Q A 0.0000
91 Y A 0.4234
92 D A 0.1395
93 Y A 1.3465
94 L A 1.2884
95 P A 0.2627
96 Q A -0.4632
97 T A -0.2286
98 F A 0.6679
99 G A 0.0000
100 Q A -1.1902
101 G A 0.0000
102 T A 0.0000
103 K A -2.3778
104 L A 0.0000
105 E A -1.0376
106 I A 1.0960
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 -0.5618 3.4234 View CSV PDB
4.5 -0.6186 3.3616 View CSV PDB
5.0 -0.6831 3.2837 View CSV PDB
5.5 -0.7448 3.1961 View CSV PDB
6.0 -0.7943 3.1012 View CSV PDB
6.5 -0.8258 3.0016 View CSV PDB
7.0 -0.8411 2.8999 View CSV PDB
7.5 -0.8463 2.798 View CSV PDB
8.0 -0.8449 2.6978 View CSV PDB
8.5 -0.8363 2.6775 View CSV PDB
9.0 -0.818 2.6774 View CSV PDB