Project name: 2db523399de2a07

Status: done

Started: 2025-12-30 05:31:31
Chain sequence(s) A: VVLAALLQGVRAQLRLVESGGDFVQPGGSLNLSCLILGSTPAPNAIAWFRQVPGKEREEISCITRSGARVIWNDPVNGRFTISRDNVKNTVYLQLNSLQPDDSATYFCAGGRQCQPDAGLFTTWGEGTLVTVSS
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                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2db523399de2a07/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)
Show buried residues
Minimal score value
-3.4159
Maximal score value
3.4005
Average score
-0.6054
Total score value
-81.1251
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 3.0421
2 V A 3.4005
3 L A 3.1047
4 A A 2.1507
5 A A 1.7492
6 L A 2.1219
7 L A 1.8689
8 Q A 0.0412
9 G A -0.0009
10 V A 0.4033
11 R A -1.6726
12 A A -1.3223
13 Q A -1.9027
14 L A -1.4584
15 R A -1.7263
16 L A 0.0000
17 V A -0.0214
18 E A -0.0762
19 S A -0.5415
20 G A -0.9318
21 G A -0.4384
22 D A -0.6671
23 F A 1.1281
24 V A -0.1006
25 Q A -0.9353
26 P A -1.2955
27 G A -1.2372
28 G A -0.7465
29 S A -0.9794
30 L A -0.7641
31 N A -1.3957
32 L A 0.0000
33 S A -0.1388
34 C A 0.0000
35 L A 0.2110
36 I A 0.0000
37 L A -0.1258
38 G A -1.3059
39 S A -0.9899
40 T A -1.0336
41 P A -0.5308
42 A A -0.7700
43 P A 0.0000
44 N A -1.6932
45 A A 0.0000
46 I A 0.0000
47 A A 0.0000
48 W A 0.0000
49 F A 0.0000
50 R A -1.0831
51 Q A -1.6360
52 V A -1.3913
53 P A -1.3138
54 G A -1.8413
55 K A -3.1690
56 E A -3.4159
57 R A -2.6310
58 E A -2.0349
59 E A -1.1953
60 I A 0.0000
61 S A 0.0000
62 C A 0.0000
63 I A 0.0000
64 T A -1.7676
65 R A -2.6331
66 S A -1.4775
67 G A -1.4137
68 A A -1.2091
69 R A -1.5426
70 V A 0.0841
71 I A 0.2403
72 W A -0.1918
73 N A 0.0000
74 D A -2.2336
75 P A -1.7524
76 V A 0.0000
77 N A -2.0814
78 G A -1.5214
79 R A -1.4785
80 F A 0.0000
81 T A -0.7603
82 I A 0.0000
83 S A -0.6745
84 R A -1.1484
85 D A -1.3118
86 N A -1.7028
87 V A 0.0746
88 K A -1.4850
89 N A -1.1737
90 T A 0.0000
91 V A 0.0000
92 Y A -0.1312
93 L A 0.0000
94 Q A -0.8205
95 L A 0.0000
96 N A -1.2722
97 S A -1.1350
98 L A 0.0000
99 Q A -1.9371
100 P A -1.7600
101 D A -2.1880
102 D A 0.0000
103 S A -0.5532
104 A A 0.0000
105 T A 0.1828
106 Y A 0.0000
107 F A -0.2937
108 C A 0.0000
109 A A 0.0000
110 G A 0.0000
111 G A -1.0567
112 R A -2.0696
113 Q A -2.1579
114 C A -1.3992
115 Q A -1.6663
116 P A -1.3228
117 D A -2.1238
118 A A -1.2978
119 G A -0.9477
120 L A -1.0027
121 F A 0.0000
122 T A -0.1793
123 T A -0.1591
124 W A -0.3111
125 G A -0.9102
126 E A -1.8886
127 G A -0.5722
128 T A -0.1017
129 L A 1.2179
130 V A 0.0000
131 T A 0.1094
132 V A 0.0000
133 S A -0.5605
134 S A -0.3650
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 -0.2046 4.521 View CSV PDB
4.5 -0.2435 4.4369 View CSV PDB
5.0 -0.295 4.295 View CSV PDB
5.5 -0.3504 4.1118 View CSV PDB
6.0 -0.4011 3.9095 View CSV PDB
6.5 -0.4417 3.7548 View CSV PDB
7.0 -0.4711 3.7548 View CSV PDB
7.5 -0.492 3.7548 View CSV PDB
8.0 -0.508 3.7548 View CSV PDB
8.5 -0.52 3.7548 View CSV PDB
9.0 -0.5266 3.7548 View CSV PDB