Project name: 3d268e2947c24dd

Status: done

Started: 2026-01-29 03:55:44
Chain sequence(s) A: MTSSNLPKTDDEWRAWLRARNAEPLAFEVTRKAAGERPFTGKYETHWEPGQYTCICCDAVLFDATTKFDAGCGYPSFYQAANENAIAQKVDRSHGMVRVESVCAQCGAHLGHVFEDGPEPTGLRYCMNSASLNFEKK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3d268e2947c24dd/tmp/folded.pdb                (00:02:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:38)
Show buried residues
Minimal score value
-3.5461
Maximal score value
1.2485
Average score
-0.8284
Total score value
-113.4903
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 0.9605
2 T A 0.0318
3 S A -0.5658
4 S A -0.9998
5 N A -1.4557
6 L A -0.6647
7 P A -0.9888
8 K A -1.4282
9 T A -1.9149
10 D A -2.7774
11 D A -2.8604
12 E A -2.2789
13 W A 0.0000
14 R A -2.0576
15 A A -1.5927
16 W A -0.9593
17 L A 0.0000
18 R A -2.7430
19 A A -1.5460
20 R A -2.3022
21 N A -2.6435
22 A A -1.9845
23 E A -1.9110
24 P A -1.1135
25 L A -0.1748
26 A A 0.0000
27 F A -1.3100
28 E A -1.5031
29 V A 0.0000
30 T A 0.0000
31 R A -1.6370
32 K A -2.3136
33 A A -1.1894
34 A A -1.1345
35 G A -1.1586
36 E A 0.0000
37 R A -1.5345
38 P A -0.1297
39 F A 1.2485
40 T A 0.0710
41 G A -0.4996
42 K A -0.7958
43 Y A 0.0000
44 E A -0.0983
45 T A -0.1464
46 H A -0.1273
47 W A 0.3546
48 E A -1.3983
49 P A -1.7992
50 G A 0.0000
51 Q A -1.6926
52 Y A 0.0000
53 T A 0.0000
54 C A 0.0000
55 I A 0.0000
56 C A 0.0000
57 C A -0.2000
58 D A -0.8659
59 A A -0.1856
60 V A -0.0130
61 L A 0.0000
62 F A 0.0000
63 D A -0.9938
64 A A -0.8941
65 T A -0.2131
66 T A 0.0000
67 K A 0.0000
68 F A -0.4320
69 D A -1.6109
70 A A -1.1654
71 G A -0.6260
72 C A 0.0237
73 G A 0.0000
74 Y A -0.0488
75 P A 0.0000
76 S A 0.0000
77 F A 0.0000
78 Y A -0.4682
79 Q A -0.8181
80 A A 0.0000
81 A A -1.2580
82 N A -2.4875
83 E A -3.0586
84 N A -2.5924
85 A A 0.0000
86 I A 0.0000
87 A A -1.3875
88 Q A -1.3569
89 K A -1.5265
90 V A 0.2707
91 D A -0.9616
92 R A -1.5499
93 S A -1.2058
94 H A -1.4107
95 G A -0.9163
96 M A 0.0146
97 V A 0.8679
98 R A -0.4865
99 V A -0.4235
100 E A -0.7981
101 S A 0.0000
102 V A 0.0000
103 C A 0.0000
104 A A -1.1266
105 Q A -1.2018
106 C A 0.0000
107 G A -0.3478
108 A A 0.0000
109 H A 0.0000
110 L A 0.0000
111 G A 0.0000
112 H A -0.5523
113 V A 0.0000
114 F A -1.2963
115 E A -2.4737
116 D A -2.8000
117 G A -1.7853
118 P A -1.5933
119 E A -2.1683
120 P A -1.3653
121 T A -1.2619
122 G A -1.8196
123 L A -1.2830
124 R A -0.8853
125 Y A 0.0000
126 C A 0.1321
127 M A 0.0000
128 N A 0.0000
129 S A 0.0000
130 A A 0.0000
131 S A 0.0000
132 L A 0.0000
133 N A -0.8219
134 F A -1.5582
135 E A -2.9911
136 K A -3.5461
137 K A -3.2026
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 -0.4363 3.5372 View CSV PDB
4.5 -0.5199 3.5285 View CSV PDB
5.0 -0.6193 3.5166 View CSV PDB
5.5 -0.7187 3.5051 View CSV PDB
6.0 -0.8014 3.4994 View CSV PDB
6.5 -0.855 3.5047 View CSV PDB
7.0 -0.8792 3.5221 View CSV PDB
7.5 -0.8845 3.5475 View CSV PDB
8.0 -0.879 3.5766 View CSV PDB
8.5 -0.8637 3.6069 View CSV PDB
9.0 -0.8365 3.6372 View CSV PDB