Project name: cd563160107985d

Status: done

Started: 2026-04-27 06:36:15
Chain sequence(s) A: QVQLVESGGGSVQAGGSLRLSCAASGFTYSRKYMGWFRQAPGKEREGVAAIFIDNGNTIYADSVQGRFTISQDNAKNTVYLQMNSLKPEDTAMYYCAASSRWMDYSALTAKAYNSWGQGTQVTVSS
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                                          (00:01:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cd563160107985d/tmp/folded.pdb                (00:01:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:24)
Show buried residues
Minimal score value
-3.6422
Maximal score value
1.5652
Average score
-0.8054
Total score value
-101.4831
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 Q A -1.1829
2 V A 0.0000
3 Q A -1.0104
4 L A 0.0000
5 V A 1.2272
6 E A 0.0000
7 S A -0.4950
8 G A -1.1348
9 G A -1.1978
11 G A -0.9158
12 S A -0.7241
13 V A -0.8432
14 Q A -1.5913
15 A A -1.6200
16 G A -1.3433
17 G A -1.0838
18 S A -1.3584
19 L A -1.3510
20 R A -2.2751
21 L A 0.0000
22 S A -0.4132
23 C A 0.0000
24 A A -0.0644
25 A A 0.0000
26 S A -0.2969
27 G A -0.0074
28 F A 1.5652
29 T A 0.5481
30 Y A 1.4626
35 S A 0.5052
36 R A 0.0000
37 K A -0.7151
38 Y A 0.0000
39 M A 0.0000
40 G A 0.0000
41 W A 0.0000
42 F A 0.0000
43 R A 0.0000
44 Q A -2.3735
45 A A -2.1534
46 P A -1.6697
47 G A -2.0074
48 K A -3.4046
49 E A -3.6422
50 R A -2.9674
51 E A -2.3309
52 G A -0.7273
53 V A 0.0000
54 A A 0.0000
55 A A 0.0000
56 I A 0.0000
57 F A -0.9906
58 I A -1.5300
59 D A -2.7133
62 N A -2.5385
63 G A -2.0400
64 N A -1.8285
65 T A -0.4603
66 I A 0.0922
67 Y A -0.4379
68 A A -1.1825
69 D A -2.2351
70 S A -1.7111
71 V A 0.0000
72 Q A -2.0117
74 G A -1.5769
75 R A -1.5345
76 F A 0.0000
77 T A -0.8766
78 I A 0.0000
79 S A -0.7244
80 Q A -1.1217
81 D A -1.7539
82 N A -2.3085
83 A A -1.6723
84 K A -2.4514
85 N A -1.7050
86 T A -1.0760
87 V A 0.0000
88 Y A -0.6752
89 L A 0.0000
90 Q A -1.6363
91 M A 0.0000
92 N A -1.6093
93 S A -1.2648
94 L A 0.0000
95 K A -2.0833
96 P A -1.7561
97 E A -2.2538
98 D A 0.0000
99 T A -1.1561
100 A A 0.0000
101 M A -0.7675
102 Y A 0.0000
103 Y A -0.3048
104 C A 0.0000
105 A A 0.0000
106 A A 0.0000
107 S A 0.0000
108 S A -0.7822
109 R A -1.7712
110 W A 0.0286
111 M A -0.6951
111A D A -1.3168
111B Y A 0.0499
111C S A -0.0090
112C A A 0.0000
112B L A 0.0803
112A T A -0.5516
112 A A -1.0338
113 K A -1.7548
114 A A 0.0000
115 Y A 0.0000
116 N A -1.5578
117 S A 0.0000
118 W A -0.2411
119 G A -0.1453
120 Q A -0.9812
121 G A -0.5638
122 T A 0.0000
123 Q A -1.5118
124 V A 0.0000
125 T A -1.0170
126 V A 0.0000
127 S A -1.1890
128 S A -1.0327
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 -0.6202 4.0734 View CSV PDB
4.5 -0.665 4.0734 View CSV PDB
5.0 -0.7168 4.0734 View CSV PDB
5.5 -0.7665 4.0734 View CSV PDB
6.0 -0.8045 4.0734 View CSV PDB
6.5 -0.8241 4.0734 View CSV PDB
7.0 -0.826 4.0734 View CSV PDB
7.5 -0.8164 4.0733 View CSV PDB
8.0 -0.8002 4.073 View CSV PDB
8.5 -0.7781 4.0721 View CSV PDB
9.0 -0.7491 4.0692 View CSV PDB