Project name: 155fc6ac47d7f58

Status: done

Started: 2025-05-15 13:56:41
Chain sequence(s) A: GLSDGEWQQVLNVWGKVEADIAGHGQEVLIRLFTGHPETLEKFDKFKHLKTEAEMKASEDLKKHGTVVLTALGGILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELGFQG
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:03:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/155fc6ac47d7f58/tmp/folded.pdb                (00:03:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:14)
Show buried residues
Minimal score value
-3.3903
Maximal score value
1.4247
Average score
-1.3376
Total score value
-204.6515
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 G A -1.0393
2 L A -1.1528
3 S A -1.6496
4 D A -2.7430
5 G A -2.0787
6 E A -2.4036
7 W A 0.0000
8 Q A -2.5266
9 Q A -2.2260
10 V A 0.0000
11 L A -1.5220
12 N A -1.8836
13 V A 0.0000
14 W A 0.0000
15 G A -1.8067
16 K A -1.8564
17 V A 0.0000
18 E A -2.4473
19 A A -1.6138
20 D A -1.8202
21 I A -1.0999
22 A A -1.2022
23 G A -1.0860
24 H A 0.0000
25 G A 0.0000
26 Q A -1.8494
27 E A -1.7622
28 V A 0.0000
29 L A 0.0000
30 I A 0.0000
31 R A -1.9203
32 L A 0.0000
33 F A 0.0000
34 T A -1.3806
35 G A -1.1198
36 H A -1.2472
37 P A -1.9360
38 E A -2.2614
39 T A 0.0000
40 L A -2.3922
41 E A -3.3903
42 K A -2.7646
43 F A -2.4162
44 D A -3.1463
45 K A -2.6781
46 F A 0.0000
47 K A -3.1498
48 H A -2.5978
49 L A 0.0000
50 K A -2.5876
51 T A -2.1366
52 E A -2.4807
53 A A -1.8538
54 E A -2.3417
55 M A 0.0000
56 K A -2.8598
57 A A -1.9374
58 S A -2.4648
59 E A -3.2995
60 D A -2.8984
61 L A 0.0000
62 K A -2.7245
63 K A -2.5069
64 H A -1.0053
65 G A 0.0000
66 T A -0.0414
67 V A 1.4247
68 V A 0.9337
69 L A 0.0000
70 T A 0.4363
71 A A 0.4763
72 L A 0.0000
73 G A 0.0000
74 G A -1.1192
75 I A 0.0000
76 L A 0.0000
77 K A -2.5219
78 K A -2.7484
79 K A -2.5297
80 G A -1.8383
81 H A -2.3788
82 H A 0.0000
83 E A -2.8279
84 A A -1.7665
85 E A -1.7806
86 L A 0.0000
87 K A -2.4337
88 P A -1.5724
89 L A -0.8635
90 A A 0.0000
91 Q A -1.8400
92 S A -1.7899
93 H A -1.5822
94 A A 0.0000
95 T A -1.5509
96 K A -2.6520
97 H A -2.4340
98 K A -2.1461
99 I A -1.2096
100 P A -1.0049
101 I A -1.0625
102 K A -1.6387
103 Y A -0.8623
104 L A -0.9075
105 E A -1.8263
106 F A -0.9829
107 I A -0.7204
108 S A -1.3969
109 D A -1.9035
110 A A 0.0000
111 I A 0.0000
112 I A -0.7179
113 H A -1.2840
114 V A 0.0000
115 L A 0.0000
116 H A -1.4867
117 S A -1.2185
118 K A -1.8639
119 H A -1.7612
120 P A -1.6029
121 G A -1.7665
122 D A -2.3949
123 F A 0.0000
124 G A -1.6557
125 A A -1.3740
126 D A -2.1523
127 A A -1.9596
128 Q A -1.2801
129 G A -1.3413
130 A A 0.0000
131 M A 0.0000
132 T A -1.3824
133 K A -1.5695
134 A A 0.0000
135 L A 0.0000
136 E A -2.6637
137 L A -1.6148
138 F A -1.1605
139 R A -2.1155
140 N A -2.1001
141 D A -1.8520
142 I A 0.0000
143 A A -1.2885
144 A A -1.6604
145 K A -2.1014
146 Y A 0.0000
147 K A -2.8702
148 E A -2.6429
149 L A -1.2328
150 G A -1.7370
151 F A -1.4804
152 Q A -1.8871
153 G A -1.5040
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 -1.2219 1.0217 View CSV PDB
4.5 -1.3061 1.005 View CSV PDB
5.0 -1.407 0.984 View CSV PDB
5.5 -1.5005 0.9621 View CSV PDB
6.0 -1.5612 0.9427 View CSV PDB
6.5 -1.5733 0.974 View CSV PDB
7.0 -1.5389 1.1019 View CSV PDB
7.5 -1.4725 1.2438 View CSV PDB
8.0 -1.3884 1.3907 View CSV PDB
8.5 -1.2923 1.5389 View CSV PDB
9.0 -1.1854 1.6861 View CSV PDB