Project name: 6ce4d7bf11c646d

Status: done

Started: 2026-07-20 07:29:52
Chain sequence(s) C: AVQLVESGGGLVQPGGSLRLSCTASGSILSFNSMGWHRQAPGRQRELVAGISIHKTSSNYANFVKGRFTISRDDAKNTVYLQMNSLKPEDTAVYYCAAVQRYQRRISYWGQGTQVTVSS
input PDB
Selected Chain(s) C
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 C 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                                          (00:01:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6ce4d7bf11c646d/tmp/folded.pdb                (00:01:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:27)
Show buried residues
Minimal score value
-3.1715
Maximal score value
1.0751
Average score
-0.8087
Total score value
-96.2354
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 A C -0.0482
2 V C -0.1692
3 Q C -0.6712
4 L C 0.0000
5 V C 1.0751
6 E C 0.0401
7 S C -0.6089
8 G C -1.2082
9 G C -0.7749
10 G C -0.0332
11 L C 0.9554
12 V C 0.0000
13 Q C -1.4020
14 P C -1.6171
15 G C -1.4612
16 G C -1.0323
17 S C -1.5072
18 L C -1.1175
19 R C -2.3276
20 L C 0.0000
21 S C -0.4996
22 C C 0.0000
23 T C -0.2978
24 A C 0.0000
25 S C -0.3477
26 G C -0.6106
27 S C -0.4740
28 I C 0.0000
29 L C -0.2942
30 S C -0.4506
31 F C 0.0000
32 N C -2.2247
33 S C -1.1492
34 M C 0.0000
35 G C 0.0000
36 W C 0.0000
37 H C 0.1573
38 R C 0.0000
39 Q C -1.5232
40 A C -1.6964
41 P C -1.3095
42 G C -1.8575
43 R C -3.0218
44 Q C -2.7125
45 R C -1.7223
46 E C -0.7617
47 L C 0.5330
48 V C 0.0000
49 A C 0.0000
50 G C -0.3710
51 I C 0.0000
52 S C -1.5143
53 I C 0.0000
54 H C -1.9935
55 K C -2.4042
56 T C -1.2093
57 S C -1.2219
58 S C -1.0463
59 N C -1.4997
60 Y C -0.9357
61 A C -0.6781
62 N C -1.5012
63 F C -0.3937
64 V C 0.0000
65 K C -2.2568
66 G C -1.6170
67 R C -1.4562
68 F C 0.0000
69 T C -1.2137
70 I C 0.0000
71 S C -0.6270
72 R C -1.2158
73 D C -1.5463
74 D C -1.4835
75 A C -1.2845
76 K C -2.2423
77 N C -1.5288
78 T C 0.0000
79 V C 0.0000
80 Y C -0.8044
81 L C 0.0000
82 Q C -1.7529
83 M C 0.0000
84 N C -2.0512
85 S C -1.4253
86 L C 0.0000
87 K C -2.2227
88 P C -1.9119
89 E C -2.1850
90 D C 0.0000
91 T C -0.8850
92 A C 0.0000
93 V C -0.3387
94 Y C 0.0000
95 Y C -0.0130
96 C C 0.0000
97 A C 0.0000
98 A C 0.0000
99 V C -1.3250
100 Q C -1.5597
101 R C -1.7760
102 Y C -0.5778
103 Q C -2.3299
104 R C -3.1715
105 R C -2.7704
106 I C -0.9119
107 S C -0.7067
108 Y C 0.1793
109 W C 0.4811
110 G C -0.0407
111 Q C -0.8595
112 G C -0.5067
113 T C -0.6737
114 Q C -0.9375
115 V C 0.0000
116 T C -0.3463
117 V C 0.0000
118 S C -0.8350
119 S C -0.5655
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 -1.02 1.5431 View CSV PDB
4.5 -1.0347 1.5412 View CSV PDB
5.0 -1.0482 1.5394 View CSV PDB
5.5 -1.0539 1.5382 View CSV PDB
6.0 -1.0467 1.537 View CSV PDB
6.5 -1.0256 1.5355 View CSV PDB
7.0 -0.9945 1.5343 View CSV PDB
7.5 -0.9586 1.5337 View CSV PDB
8.0 -0.9205 1.5335 View CSV PDB
8.5 -0.8809 1.5334 View CSV PDB
9.0 -0.84 1.5332 View CSV PDB