Project name: ae28c92c1d77b4

Status: done

Started: 2025-12-30 05:06:37
Chain sequence(s) A: VVLAALLQGVQAQVQLVESGGGLVQPGGSLRLSCAASGFTFSNYWMYWVRQAPGGLEWVSIINTGGGSTWYKDSVKGRFTISRDNAKNTLTLQMNNLEPEDTALYYCASTGNWYNFDWGQGTQVTVSS
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                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ae28c92c1d77b4/tmp/folded.pdb                 (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:03)
Show buried residues
Minimal score value
-2.6739
Maximal score value
3.403
Average score
-0.4228
Total score value
-54.1227
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 3.0495
2 V A 3.4030
3 L A 3.1196
4 A A 2.1655
5 A A 1.7514
6 L A 2.1208
7 L A 1.8707
8 Q A 0.1018
9 G A 0.1262
10 V A 0.7088
11 Q A -0.9423
12 A A -0.8346
13 Q A -1.4550
14 V A -1.0457
15 Q A -1.0360
16 L A 0.0000
17 V A 1.2321
18 E A 0.0000
19 S A -0.5913
20 G A -1.2496
21 G A -0.8819
22 G A -0.1224
23 L A 0.9296
24 V A 0.0000
25 Q A -1.5756
26 P A -1.8724
27 G A -1.8976
28 G A -1.2932
29 S A -1.4912
30 L A -1.0186
31 R A -2.1160
32 L A 0.0000
33 S A -0.4449
34 C A 0.0000
35 A A -0.1319
36 A A 0.0000
37 S A -0.7897
38 G A -0.9606
39 F A -0.4665
40 T A -0.5493
41 F A 0.0000
42 S A -1.2003
43 N A -1.4720
44 Y A -0.3935
45 W A 0.0081
46 M A 0.0000
47 Y A 0.0000
48 W A 0.0000
49 V A 0.0000
50 R A 0.0000
51 Q A -0.7030
52 A A -0.6851
53 P A -0.8017
54 G A -0.6532
55 G A -0.2955
56 L A 0.7089
57 E A 0.1666
58 W A 0.7302
59 V A 0.0000
60 S A 0.0000
61 I A 0.5735
62 I A 0.0000
63 N A -0.5191
64 T A -0.9256
65 G A -1.1448
66 G A -0.9554
67 G A -0.8385
68 S A -0.3570
69 T A 0.1828
70 W A 0.3796
71 Y A -0.5499
72 K A -1.3245
73 D A -2.5285
74 S A -1.8477
75 V A 0.0000
76 K A -2.5816
77 G A -1.8484
78 R A -1.5493
79 F A 0.0000
80 T A -0.6834
81 I A 0.0000
82 S A -0.5647
83 R A -1.2896
84 D A -1.7946
85 N A -1.9867
86 A A -1.4652
87 K A -2.4038
88 N A -1.9101
89 T A -1.1375
90 L A 0.0000
91 T A -0.7404
92 L A 0.0000
93 Q A -1.0943
94 M A 0.0000
95 N A -1.8291
96 N A -2.3169
97 L A 0.0000
98 E A -2.6739
99 P A -2.0151
100 E A -2.4085
101 D A 0.0000
102 T A -1.0451
103 A A -0.7255
104 L A -0.4910
105 Y A 0.0000
106 Y A 0.1655
107 C A 0.0000
108 A A 0.0000
109 S A 0.0000
110 T A 0.0000
111 G A -0.4900
112 N A -0.1725
113 W A 1.2390
114 Y A 1.1661
115 N A -0.2181
116 F A 0.4726
117 D A -0.3234
118 W A 0.2533
119 G A -0.0759
120 Q A -0.7838
121 G A -0.5371
122 T A -0.7218
123 Q A -1.1364
124 V A 0.0000
125 T A -0.4254
126 V A 0.0000
127 S A -0.7893
128 S A -0.5579
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 0.0495 4.0997 View CSV PDB
4.5 0.0222 4.0997 View CSV PDB
5.0 -0.0093 4.0997 View CSV PDB
5.5 -0.0395 4.0997 View CSV PDB
6.0 -0.0623 4.0997 View CSV PDB
6.5 -0.0735 4.0997 View CSV PDB
7.0 -0.0738 4.0996 View CSV PDB
7.5 -0.0667 4.0996 View CSV PDB
8.0 -0.0551 4.0994 View CSV PDB
8.5 -0.0393 4.0987 View CSV PDB
9.0 -0.0194 4.0964 View CSV PDB