Project name: baf38f6ed2bfb4d

Status: done

Started: 2026-01-29 03:37:02
Chain sequence(s) A: SNLPKTDDEWRAWLRARNAEPLAFEVTRKAATERPFTGKYETHWEPGQYTCICCDAVLFDATTKFDAGCWAPSFYQAANENAIAQKVDRSHGMVRVESVCAQCGAHLGHVFEDGPEPTGLRYCMNSASLNFEKK
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/baf38f6ed2bfb4d/tmp/folded.pdb                (00:02:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:53)
Show buried residues
Minimal score value
-3.6312
Maximal score value
1.4507
Average score
-0.9441
Total score value
-126.5084
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
4 S A -1.1596
5 N A -1.5890
6 L A -0.8697
7 P A -1.2815
8 K A -2.4344
9 T A -2.2992
10 D A -2.6902
11 D A -3.4717
12 E A -3.3792
13 W A -2.5514
14 R A -3.6005
15 A A -2.1249
16 W A -1.1071
17 L A 0.0000
18 R A -2.6960
19 A A -1.7131
20 R A -2.1368
21 N A -2.2611
22 A A -1.8971
23 E A -2.9071
24 P A -1.7100
25 L A -0.7663
26 A A 0.0000
27 F A 0.0000
28 E A -2.1516
29 V A 0.0000
30 T A 0.0000
31 R A -2.4192
32 K A -2.5578
33 A A -1.3804
34 A A -1.0854
35 T A -0.7898
36 E A 0.0000
37 R A -1.4609
38 P A -0.1408
39 F A 1.0691
40 T A -0.1612
41 G A -0.7801
42 K A -1.6229
43 Y A 0.0000
44 E A -0.5849
45 T A -0.4397
46 H A -0.2149
47 W A 0.4653
48 E A -1.1485
49 P A -1.6874
50 G A -2.4058
51 Q A -1.7261
52 Y A 0.0000
53 T A 0.0000
54 C A 0.0000
55 I A 0.0000
56 C A -0.5521
57 C A -0.6642
58 D A -1.7419
59 A A -0.5338
60 V A -0.1134
61 L A 0.0000
62 F A 0.0000
63 D A -0.9008
64 A A -0.8520
65 T A -0.2114
66 T A -0.1692
67 K A 0.0000
68 F A -0.4901
69 D A -1.6579
70 A A -1.1857
71 G A -0.6751
72 C A -0.1066
73 W A 0.2125
74 A A 0.0000
75 P A 0.0000
76 S A 0.0000
77 F A 0.0000
78 Y A -0.3642
79 Q A -0.8868
80 A A -1.1183
81 A A -1.2410
82 N A -2.5033
83 E A -3.0797
84 N A -2.5181
85 A A 0.0000
86 I A -1.2528
87 A A -1.2200
88 Q A -0.9121
89 K A -1.0374
90 V A 0.8737
91 D A -0.2092
92 R A -1.1457
93 S A -0.9471
94 H A -1.2571
95 G A -0.7559
96 M A 0.3641
97 V A 1.4507
98 R A 0.8122
99 V A 0.6627
100 E A -0.1355
101 S A 0.0000
102 V A 0.0000
103 C A 0.0000
104 A A -0.7390
105 Q A -1.0665
106 C A -1.0044
107 G A -0.8882
108 A A 0.0000
109 H A 0.0000
110 L A 0.0000
111 G A 0.0000
112 H A 0.0000
113 V A -0.2941
114 F A -0.7120
115 E A -2.2676
116 D A -2.7321
117 G A -1.9180
118 P A -1.7242
119 E A -2.1650
120 P A -1.0783
121 T A -1.1553
122 G A -1.7007
123 L A -1.0396
124 R A -0.7205
125 Y A -0.1269
126 C A 0.0000
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 -1.1629
134 F A -1.9002
135 E A -3.2987
136 K A -3.6312
137 K A -3.2516
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 -0.5269 3.7273 View CSV PDB
4.5 -0.619 3.7175 View CSV PDB
5.0 -0.732 3.7042 View CSV PDB
5.5 -0.847 3.6942 View CSV PDB
6.0 -0.9438 3.6977 View CSV PDB
6.5 -1.0066 3.7236 View CSV PDB
7.0 -1.0322 3.7711 View CSV PDB
7.5 -1.0306 3.8321 View CSV PDB
8.0 -1.0127 3.8993 View CSV PDB
8.5 -0.9824 3.9685 View CSV PDB
9.0 -0.9397 4.038 View CSV PDB