Project name: d900c4ec0880b09

Status: done

Started: 2025-12-30 05:18:46
Chain sequence(s) A: VVLAALLQGVQAQLQVVESGGGLVHPGGSLRLSCAASGFTLDYFAIGWFRQVPGKEREGVSCISASGSSTNYADAVKGRFTVSRDNSNNTAFLHMNSLKPEDSAVYFCAADRRPRCMETVMSSRGLGTVTASWTYWGQGTQVTVSS
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                                          (00:01:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d900c4ec0880b09/tmp/folded.pdb                (00:01:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:52)
Show buried residues
Minimal score value
-3.2392
Maximal score value
3.4061
Average score
-0.571
Total score value
-83.3646
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 V A 3.0487
2 V A 3.4061
3 L A 3.1231
4 A A 2.1921
5 A A 1.7712
6 L A 2.1311
7 L A 1.8883
8 Q A 0.1736
9 G A 0.2563
10 V A 0.7413
11 Q A -0.9467
12 A A -0.7778
13 Q A -1.3608
14 L A -0.6881
15 Q A -0.7225
16 V A 0.0000
17 V A 0.3576
18 E A -0.3017
19 S A -0.8828
20 G A -1.2561
21 G A -0.9097
22 G A -0.1356
23 L A 0.9658
24 V A 0.0000
25 H A -1.1959
26 P A -1.4724
27 G A -1.3318
28 G A -0.8841
29 S A -1.2347
30 L A -0.9388
31 R A -2.0565
32 L A 0.0000
33 S A -0.4712
34 C A 0.0000
35 A A -0.2370
36 A A 0.0000
37 S A -0.5046
38 G A -0.8837
39 F A -0.1805
40 T A -0.3385
41 L A 0.0000
42 D A -0.9672
43 Y A 0.0187
44 F A -0.6520
45 A A 0.0000
46 I A 0.0000
47 G A 0.0000
48 W A 0.0000
49 F A 0.0000
50 R A 0.0000
51 Q A -1.5438
52 V A -1.4014
53 P A -1.1833
54 G A -1.8051
55 K A -3.0613
56 E A -3.2392
57 R A -2.1658
58 E A -1.5822
59 G A 0.0000
60 V A 0.0000
61 S A 0.0000
62 C A 0.0000
63 I A 0.0000
64 S A -0.9475
65 A A -0.7105
66 S A -0.4821
67 G A -0.7528
68 S A -0.4836
69 S A -0.4864
70 T A -0.2212
71 N A -0.5560
72 Y A -0.8236
73 A A -1.2209
74 D A -2.4025
75 A A -1.5702
76 V A 0.0000
77 K A -2.6435
78 G A -1.8066
79 R A -1.6257
80 F A 0.0000
81 T A -0.8345
82 V A 0.0000
83 S A -0.2718
84 R A -0.9188
85 D A -1.4256
86 N A -1.5034
87 S A -1.4342
88 N A -1.8019
89 N A -1.4282
90 T A -0.7509
91 A A 0.0000
92 F A -0.3367
93 L A 0.0000
94 H A -1.0737
95 M A 0.0000
96 N A -1.5534
97 S A -1.2672
98 L A 0.0000
99 K A -2.1339
100 P A -1.8407
101 E A -2.2144
102 D A 0.0000
103 S A -0.8629
104 A A 0.0000
105 V A -0.3998
106 Y A 0.0000
107 F A 0.0000
108 C A 0.0000
109 A A 0.0000
110 A A 0.0000
111 D A 0.0000
112 R A -2.6003
113 R A -2.9946
114 P A -2.3870
115 R A -2.5836
116 C A -1.0457
117 M A -0.1887
118 E A -1.4408
119 T A 0.0000
120 V A -0.4388
121 M A -0.5214
122 S A -0.8081
123 S A -1.2839
124 R A -1.7645
125 G A -0.9425
126 L A 0.5972
127 G A -0.2533
128 T A -0.5029
129 V A -0.5687
130 T A -0.3572
131 A A -0.1102
132 S A -1.1945
133 W A 0.0000
134 T A -0.4887
135 Y A 0.1782
136 W A 0.1337
137 G A -0.3553
138 Q A -1.0727
139 G A -0.7655
140 T A -0.9121
141 Q A -1.0408
142 V A 0.0000
143 T A -0.3730
144 V A 0.0000
145 S A -0.7660
146 S A -0.4889
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 -0.6134 3.7775 View CSV PDB
4.5 -0.6538 3.7775 View CSV PDB
5.0 -0.6997 3.7775 View CSV PDB
5.5 -0.7433 3.7775 View CSV PDB
6.0 -0.7767 3.7775 View CSV PDB
6.5 -0.7951 3.7775 View CSV PDB
7.0 -0.8004 3.7775 View CSV PDB
7.5 -0.7979 3.7775 View CSV PDB
8.0 -0.7905 3.7775 View CSV PDB
8.5 -0.7781 3.7775 View CSV PDB
9.0 -0.7606 3.7775 View CSV PDB