Project name: c2110308217b452

Status: done

Started: 2025-12-30 05:09:49
Chain sequence(s) A: VVLAALLQGVQAQVQLVESGGGLVQAGGSLRLSCLASGDTFNMLAPAWFRQAPAKGREFVAAILQAGGITYYSDSVKGRFTISRDNAKNMAYLQMSDLQPDDTAVYYCAAQSGGDVYNPTVYPYWGQGTRVTVSS
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                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c2110308217b452/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:20)
Show buried residues
Minimal score value
-2.5885
Maximal score value
3.4036
Average score
-0.4994
Total score value
-67.4241
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 3.0460
2 V A 3.4036
3 L A 3.1160
4 A A 2.1647
5 A A 1.7654
6 L A 2.1151
7 L A 1.8708
8 Q A 0.1019
9 G A 0.1412
10 V A 0.7045
11 Q A -0.9563
12 A A -1.0983
13 Q A -1.6571
14 V A -1.4105
15 Q A -0.9689
16 L A 0.0000
17 V A 1.3339
18 E A 0.2201
19 S A -0.5963
20 G A -1.2584
21 G A -1.0577
22 G A -0.2549
23 L A 0.8920
24 V A 0.0000
25 Q A -1.4875
26 A A -1.6809
27 G A -1.9026
28 G A -1.2607
29 S A -1.4866
30 L A -1.0514
31 R A -2.1355
32 L A 0.0000
33 S A -0.2504
34 C A 0.0000
35 L A 0.6424
36 A A 0.0000
37 S A -0.8813
38 G A -1.7696
39 D A -2.1341
40 T A -1.1636
41 F A 0.0000
42 N A -1.5121
43 M A -0.0349
44 L A 0.0000
45 A A 0.0000
46 P A 0.0000
47 A A 0.0000
48 W A 0.0000
49 F A 0.0000
50 R A 0.0000
51 Q A -1.7542
52 A A -1.6646
53 P A -0.8632
54 A A -1.1657
55 K A -2.4659
56 G A -2.1529
57 R A -2.1283
58 E A -1.6298
59 F A 0.0000
60 V A 0.0000
61 A A 0.0000
62 A A 0.0000
63 I A 0.0000
64 L A 0.3760
65 Q A -0.2999
66 A A -0.1097
67 G A -0.3441
68 G A 0.1303
69 I A 1.2888
70 T A 0.8297
71 Y A 0.5698
72 Y A -0.5846
73 S A -1.1927
74 D A -2.4077
75 S A -1.7149
76 V A 0.0000
77 K A -2.5885
78 G A -1.9236
79 R A -1.7397
80 F A 0.0000
81 T A -0.8564
82 I A 0.0000
83 S A -0.3514
84 R A -1.1316
85 D A -1.6193
86 N A -1.8235
87 A A -1.4844
88 K A -2.0409
89 N A -1.7786
90 M A -0.6577
91 A A 0.0000
92 Y A -0.5909
93 L A 0.0000
94 Q A -1.4090
95 M A 0.0000
96 S A -1.7501
97 D A -2.5438
98 L A 0.0000
99 Q A -2.3308
100 P A -1.7333
101 D A -2.1663
102 D A 0.0000
103 T A -0.9761
104 A A 0.0000
105 V A -0.7243
106 Y A 0.0000
107 Y A -0.3551
108 C A 0.0000
109 A A 0.0000
110 A A 0.0000
111 Q A 0.0000
112 S A -0.3013
113 G A -0.9061
114 G A -1.3758
115 D A -1.8087
116 V A 0.0000
117 Y A 0.2050
118 N A -0.5612
119 P A -0.4030
120 T A -0.0241
121 V A 0.1144
122 Y A 0.0000
123 P A 0.1507
124 Y A 0.0706
125 W A 0.1293
126 G A -0.0546
127 Q A -0.9080
128 G A -0.7036
129 T A -1.0231
130 R A -1.6471
131 V A 0.0000
132 T A -0.4469
133 V A 0.0000
134 S A -0.7599
135 S A -0.8198
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 -0.1975 3.7679 View CSV PDB
4.5 -0.2413 3.7679 View CSV PDB
5.0 -0.2876 3.7679 View CSV PDB
5.5 -0.3314 3.7679 View CSV PDB
6.0 -0.3677 3.7679 View CSV PDB
6.5 -0.3935 3.7679 View CSV PDB
7.0 -0.4109 3.7679 View CSV PDB
7.5 -0.4229 3.7679 View CSV PDB
8.0 -0.4295 3.7679 View CSV PDB
8.5 -0.4278 3.7679 View CSV PDB
9.0 -0.4149 3.7679 View CSV PDB