Project name: Rajkumar Chakraborty

Status: done

Started: 2026-02-08 12:07:48
Chain sequence(s) A: APTSSSTKKTQLQLEHLLLDLQMVILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADEKTATIVEFLNRWITFCQSIISTLT
input PDB
Selected Chain(s) A
Distance of aggregation 5 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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/86377d873519701/tmp/folded.pdb                (00:03:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:47)
Show buried residues
Minimal score value
-2.3428
Maximal score value
1.5928
Average score
-0.4065
Total score value
-54.8799
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 A A 0.0116
2 P A -0.2538
3 T A -0.1341
4 S A -0.2370
5 S A -0.2870
6 S A -0.2560
7 T A -0.3137
8 K A -1.6920
9 K A -1.9566
10 T A -0.3610
11 Q A -0.1121
12 L A 0.3688
13 Q A -0.0945
14 L A 0.0000
15 E A -1.0105
16 H A -1.0471
17 L A 0.0000
18 L A 0.2593
19 L A 0.9480
20 D A 0.0007
21 L A 0.0000
22 Q A -0.4712
23 M A 0.4286
24 V A 0.0000
25 I A 0.0000
26 L A -0.0274
27 N A -0.7547
28 G A 0.0000
29 I A 0.0000
30 N A -1.5079
31 N A -1.3467
32 Y A 0.3220
33 K A -1.5593
34 N A -0.4919
35 P A -0.5022
36 K A -1.2014
37 L A 0.1086
38 T A -0.3482
39 R A -1.8572
40 M A 0.0000
41 L A 0.5128
42 T A 0.2069
43 F A 0.7313
44 K A -0.4002
45 F A 0.0000
46 Y A 0.3875
47 M A 0.0000
48 P A 0.0000
49 K A -1.8772
50 K A -1.9861
51 A A -0.3167
52 T A -0.3918
53 E A -1.7261
54 L A -0.3136
55 K A -1.3846
56 H A -0.3566
57 L A 0.0000
58 Q A -0.1707
59 C A 0.0000
60 L A 0.0000
61 E A -0.7443
62 E A -1.3710
63 E A 0.0000
64 L A 0.0000
65 K A -1.7133
66 P A -0.3833
67 L A 0.0000
68 E A -0.5464
69 E A -1.8587
70 V A 0.0000
71 L A 0.0000
72 N A -0.4425
73 L A 0.2517
74 A A 0.0000
75 Q A -1.2079
76 S A -0.5861
77 K A -1.7095
78 N A 0.0000
79 F A 0.0000
80 H A -0.8598
81 L A 0.1784
82 R A -1.7104
83 P A 0.0000
84 R A -2.1748
85 D A -2.1302
86 L A 0.0000
87 I A 0.0000
88 S A -0.2970
89 N A -0.7813
90 I A 0.0000
91 N A -0.1780
92 V A 1.5928
93 I A 0.0000
94 V A 0.0000
95 L A 0.3204
96 E A -1.6975
97 L A 0.0000
98 K A -0.4308
99 G A -0.2306
100 S A -0.5756
101 E A -1.8722
102 T A -0.4209
103 T A -0.0069
104 F A 0.5975
105 M A 1.1476
106 C A -0.0489
107 E A -1.7584
108 Y A -0.0949
109 A A -0.2554
110 D A -2.1187
111 E A -2.3428
112 K A -1.3201
113 T A -0.2614
114 A A 0.0000
115 T A -0.0121
116 I A 0.0000
117 V A 0.1105
118 E A -1.5071
119 F A 0.0000
120 L A 0.0000
121 N A -0.8920
122 R A -0.9723
123 W A 0.0000
124 I A 0.0000
125 T A -0.0709
126 F A 0.0000
127 C A 0.0000
128 Q A -1.2234
129 S A -0.3184
130 I A 0.2232
131 I A 0.2210
132 S A -0.1848
133 T A -0.0485
134 L A 0.3066
135 T A -0.0095
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 -0.4887 1.9222 View CSV PDB
4.5 -0.5169 1.9222 View CSV PDB
5.0 -0.552 1.9222 View CSV PDB
5.5 -0.585 1.9222 View CSV PDB
6.0 -0.6057 1.9222 View CSV PDB
6.5 -0.6071 1.9222 View CSV PDB
7.0 -0.5897 1.9222 View CSV PDB
7.5 -0.5603 1.9222 View CSV PDB
8.0 -0.5252 1.9222 View CSV PDB
8.5 -0.4872 1.9222 View CSV PDB
9.0 -0.4473 1.9222 View CSV PDB