Project name: 7b5f9e2bcd291f1

Status: done

Started: 2026-03-12 01:59:23
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGFSLGSSGYAMGWFRQAPGKGRELVAWIDSGGSTGYASSVKGRFTISRDNAKRMVYLQMNSLRAEDTAVYYCAAGGTGVTGSGDRRDTSNWAYWGQGTQVTVSS
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                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7b5f9e2bcd291f1/tmp/folded.pdb                (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)
Show buried residues
Minimal score value
-3.3654
Maximal score value
1.2161
Average score
-0.7428
Total score value
-95.8166
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 E A -2.1687
2 V A -1.3327
3 Q A -1.2795
4 L A 0.0000
5 V A 1.2161
6 E A 0.0000
7 S A -0.3692
8 G A -1.1244
9 G A -0.7693
10 G A -0.0932
11 L A 0.9106
12 V A 0.0000
13 Q A -1.5407
14 P A -1.8800
15 G A -1.5948
16 G A -1.0788
17 S A -1.1734
18 L A -0.9119
19 R A -2.1026
20 L A 0.0000
21 S A -0.2778
22 C A 0.0000
23 A A -0.1598
24 A A 0.0000
25 S A -1.0293
26 G A -1.4431
27 F A -0.6639
28 S A -0.5879
29 L A 0.0000
30 G A -0.8409
31 S A -0.6899
32 S A -0.4133
33 G A -0.2329
34 Y A 0.3023
35 A A 0.0000
36 M A 0.0000
37 G A 0.0000
38 W A 0.0000
39 F A 0.0000
40 R A 0.0000
41 Q A -1.9130
42 A A -1.7841
43 P A -1.3049
44 G A -1.5998
45 K A -2.7726
46 G A -2.3760
47 R A -2.6643
48 E A -2.8833
49 L A 0.0000
50 V A 0.0000
51 A A 0.0000
52 W A 0.0000
53 I A 0.0000
54 D A -0.4364
55 S A -0.6954
56 G A -0.8703
57 G A -0.8951
58 S A -0.6595
59 T A -0.3876
60 G A 0.0000
61 Y A -0.8655
62 A A -1.1043
63 S A -0.9465
64 S A -1.0763
65 V A 0.0000
66 K A -2.1103
67 G A -1.5924
68 R A -1.4377
69 F A 0.0000
70 T A -0.8769
71 I A 0.0000
72 S A -0.4657
73 R A -1.0924
74 D A -1.6055
75 N A -1.9209
76 A A -1.5952
77 K A -2.5256
78 R A -2.3604
79 M A -1.0734
80 V A 0.0000
81 Y A -0.4899
82 L A 0.0000
83 Q A -1.2500
84 M A 0.0000
85 N A -1.5447
86 S A -1.4426
87 L A 0.0000
88 R A -2.9702
89 A A -2.0924
90 E A -2.5096
91 D A 0.0000
92 T A -0.9950
93 A A 0.0000
94 V A -0.4429
95 Y A 0.0000
96 Y A -0.2754
97 C A 0.0000
98 A A 0.0000
99 A A 0.0000
100 G A 0.1703
101 G A -0.3503
102 T A -0.0243
103 G A 0.1842
104 V A 1.1972
105 T A 0.2743
106 G A -0.4460
107 S A -1.0016
108 G A -1.4768
109 D A -1.5590
110 R A 0.0000
111 R A -3.3654
112 D A -3.0036
113 T A -1.8334
114 S A -1.0926
115 N A -0.9902
116 W A 0.0000
117 A A 0.2846
118 Y A 0.4393
119 W A 0.2978
120 G A -0.0215
121 Q A -0.7908
122 G A 0.0000
123 T A -0.6082
124 Q A -0.9581
125 V A 0.0000
126 T A -0.4232
127 V A 0.0000
128 S A -0.9443
129 S A -0.5420
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 -0.8323 1.5177 View CSV PDB
4.5 -0.8629 1.4903 View CSV PDB
5.0 -0.8984 1.4592 View CSV PDB
5.5 -0.9325 1.4268 View CSV PDB
6.0 -0.958 1.3939 View CSV PDB
6.5 -0.9695 1.3661 View CSV PDB
7.0 -0.967 1.3661 View CSV PDB
7.5 -0.9551 1.3661 View CSV PDB
8.0 -0.9378 1.3661 View CSV PDB
8.5 -0.916 1.3661 View CSV PDB
9.0 -0.8902 1.3661 View CSV PDB