Project name: de1ff56b053285a

Status: done

Started: 2025-12-30 05:42:07
Chain sequence(s) A: VVLAALLQGVQAQVQLVESGGGLVQDGDSLRLSCAVSGRAVSGYGMGWFRQAPGKQREFVAGISWGDDTTYYEDAVAGRFAISRDSAKNAAYLQMNNLKPEDTAVYYCAGHRDPHCSGYGCYDEGNEYEYWGQGTQVIVSS
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/de1ff56b053285a/tmp/folded.pdb                (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:52)
Show buried residues
Minimal score value
-3.1719
Maximal score value
3.4064
Average score
-0.7521
Total score value
-106.0469
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 3.0522
2 V A 3.4064
3 L A 3.1341
4 A A 2.1977
5 A A 1.7774
6 L A 2.1244
7 L A 1.8914
8 Q A 0.1793
9 G A 0.2497
10 V A 0.7408
11 Q A -1.1652
12 A A -1.2317
13 Q A -1.9142
14 V A 0.0000
15 Q A -1.4211
16 L A 0.0000
17 V A 1.1877
18 E A 0.0000
19 S A -0.5285
20 G A -1.1576
21 G A -0.6834
22 G A 0.2809
23 L A 1.3010
24 V A -0.1864
25 Q A -1.9793
26 D A -2.9028
27 G A -2.5008
28 D A -2.2237
29 S A -1.9357
30 L A -1.1745
31 R A -2.0528
32 L A 0.0000
33 S A -0.4246
34 C A 0.0000
35 A A -0.0537
36 V A 0.0000
37 S A -1.2157
38 G A -1.9523
39 R A -2.5229
40 A A -1.3150
41 V A 0.0000
42 S A -0.9025
43 G A -1.0123
44 Y A 0.0000
45 G A 0.0000
46 M 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 -2.1822
52 A A -1.9136
53 P A -1.3514
54 G A -1.8760
55 K A -3.1719
56 Q A -3.1607
57 R A -2.9237
58 E A -2.7701
59 F A 0.0000
60 V A 0.0000
61 A A 0.0000
62 G A 0.0000
63 I A 0.0000
64 S A 0.0000
65 W A -0.9820
66 G A -1.5772
67 D A -2.5090
68 D A -2.2607
69 T A -1.2090
70 T A -0.3808
71 Y A -0.1872
72 Y A -0.4431
73 E A -1.4480
74 D A -2.0190
75 A A -1.2149
76 V A 0.0000
77 A A -0.9230
78 G A -1.0586
79 R A -1.2582
80 F A 0.0000
81 A A -0.4982
82 I A 0.0000
83 S A -0.7100
84 R A -1.2240
85 D A -1.4736
86 S A -1.2361
87 A A -1.1754
88 K A -2.0969
89 N A -1.7011
90 A A 0.0000
91 A A 0.0000
92 Y A 0.0000
93 L A 0.0000
94 Q A -1.2472
95 M A 0.0000
96 N A -2.0528
97 N A -2.6381
98 L A 0.0000
99 K A -2.6064
100 P A -1.8535
101 E A -2.1982
102 D A 0.0000
103 T A -0.6060
104 A A 0.0000
105 V A -0.4244
106 Y A 0.0000
107 Y A -0.2881
108 C A 0.0000
109 A A 0.0000
110 G A 0.0000
111 H A 0.0000
112 R A -2.5203
113 D A -2.2996
114 P A -1.5056
115 H A -1.5789
116 C A -1.1548
117 S A -0.5907
118 G A -0.2724
119 Y A -0.1396
120 G A -0.8537
121 C A -1.3617
122 Y A 0.0000
123 D A -2.1262
124 E A -3.0117
125 G A -2.6033
126 N A -2.7173
127 E A -2.8090
128 Y A 0.0000
129 E A -2.5034
130 Y A -1.0822
131 W A -0.2606
132 G A -0.1074
133 Q A -0.8458
134 G A -0.4943
135 T A -0.6532
136 Q A -0.8526
137 V A 0.0000
138 I A 0.2396
139 V A 0.0000
140 S A -0.9785
141 S A -1.1797
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 -0.4605 3.7891 View CSV PDB
4.5 -0.5232 3.7891 View CSV PDB
5.0 -0.597 3.7891 View CSV PDB
5.5 -0.6718 3.7891 View CSV PDB
6.0 -0.7376 3.7891 View CSV PDB
6.5 -0.7876 3.7891 View CSV PDB
7.0 -0.821 3.7891 View CSV PDB
7.5 -0.8425 3.7891 View CSV PDB
8.0 -0.8553 3.7891 View CSV PDB
8.5 -0.8589 3.7891 View CSV PDB
9.0 -0.8525 3.7891 View CSV PDB