Project name: 411b120ab875af0

Status: done

Started: 2026-05-29 12:54:44
Chain sequence(s) A: MQVQLQESGGGLVQAGGSLRLSCAVSGNTLSRYAMGWFRQTPGNEREFVAAIRWNNGATYYADSVEGRFTISRDSGKNTVYLQMNNLKPEDTAVYYCAGRFLGYASSNAYHEALYNYDYWGQGTQVTVSS
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                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/411b120ab875af0/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)
Show buried residues
Minimal score value
-3.1999
Maximal score value
1.1866
Average score
-0.7769
Total score value
-101.0031
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 M A 0.0509
2 Q A -1.1686
3 V A 0.0000
4 Q A -1.6702
5 L A 0.0000
6 Q A -1.7301
7 E A 0.0000
8 S A -1.1822
9 G A -1.0978
10 G A -0.8163
11 G A -0.0934
12 L A 0.9669
13 V A 0.0000
14 Q A -1.4573
15 A A -1.7903
16 G A -1.9415
17 G A -1.3910
18 S A -1.7022
19 L A -1.1984
20 R A -2.0362
21 L A 0.0000
22 S A -0.9466
23 C A 0.0000
24 A A -1.1208
25 V A 0.0000
26 S A -1.2253
27 G A -1.0333
28 N A -1.4792
29 T A -1.2646
30 L A 0.0000
31 S A -1.0808
32 R A -1.2659
33 Y A 0.0000
34 A A 0.0000
35 M A 0.0000
36 G A 0.0000
37 W A 0.0000
38 F A 0.0000
39 R A 0.0000
40 Q A -1.7989
41 T A -1.7006
42 P A -1.2333
43 G A -1.6942
44 N A -2.8356
45 E A -3.1999
46 R A -2.2578
47 E A -2.0170
48 F A -0.7034
49 V A 0.0000
50 A A 0.0000
51 A A 0.0000
52 I A 0.0000
53 R A -1.2512
54 W A -1.3552
55 N A -2.0989
56 N A -1.9909
57 G A -1.2640
58 A A -0.6612
59 T A -0.0351
60 Y A -0.0745
61 Y A -0.7568
62 A A -1.4194
63 D A -2.4334
64 S A -1.7228
65 V A 0.0000
66 E A -2.6721
67 G A -2.0207
68 R A -2.1028
69 F A 0.0000
70 T A -0.9689
71 I A 0.0000
72 S A -0.8132
73 R A -1.6472
74 D A -2.1933
75 S A -1.7243
76 G A -1.8750
77 K A -2.5497
78 N A -1.9346
79 T A 0.0000
80 V A 0.0000
81 Y A 0.0000
82 L A 0.0000
83 Q A -1.5203
84 M A 0.0000
85 N A -2.4026
86 N A -2.5441
87 L A 0.0000
88 K A -2.6756
89 P A -1.8785
90 E A -2.3079
91 D A 0.0000
92 T A -0.9521
93 A A 0.0000
94 V A -0.5947
95 Y A 0.0000
96 Y A -0.6136
97 C A 0.0000
98 A A 0.0000
99 G A 0.0000
100 R A -0.0893
101 F A 1.1126
102 L A 0.0000
103 G A 0.6673
104 Y A 1.0828
105 A A 0.3838
106 S A 0.1123
107 S A -0.6737
108 N A -1.0593
109 A A -0.2425
110 Y A 0.9191
111 H A 0.0000
112 E A -0.0161
113 A A 0.4984
114 L A 0.6332
115 Y A 1.1866
116 N A 0.5920
117 Y A 0.0000
118 D A -1.0115
119 Y A -0.5135
120 W A -0.5426
121 G A -0.9691
122 Q A -1.5194
123 G A -1.0780
124 T A -1.1288
125 Q A -1.0862
126 V A 0.0000
127 T A -0.3924
128 V A 0.0000
129 S A -0.8234
130 S A -0.8759
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 -0.4871 2.9391 View CSV PDB
4.5 -0.5315 2.8679 View CSV PDB
5.0 -0.5875 2.7866 View CSV PDB
5.5 -0.6456 2.7014 View CSV PDB
6.0 -0.6972 2.615 View CSV PDB
6.5 -0.7364 2.5283 View CSV PDB
7.0 -0.7611 2.4419 View CSV PDB
7.5 -0.7742 2.3567 View CSV PDB
8.0 -0.7803 2.2751 View CSV PDB
8.5 -0.7812 2.203 View CSV PDB
9.0 -0.7767 2.1498 View CSV PDB