Project name: d23a303614ce160

Status: done

Started: 2026-07-28 19:35:50
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGSIFRIHDMEWFRQAPGKQRELVCRITNVGTTDYSDSVKGRFTCSRDDARNTVYLQMNSLRPEDTAVYYCHAPGLEYTEGFVYTYWGQGTRVTVSS
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d23a303614ce160/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)
Show buried residues
Minimal score value
-2.8236
Maximal score value
3.0637
Average score
-0.6117
Total score value
-74.0168
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 E A -2.1217
2 V A -1.3931
3 Q A -1.2818
4 L A 0.0000
5 V A 1.2393
6 E A 0.0000
7 S A -0.5832
8 G A -1.2619
9 G A -1.0934
10 G A -0.2850
11 L A 0.8360
12 V A 0.0000
13 Q A -1.4148
14 P A -1.6119
15 G A -1.3767
16 G A -0.9283
17 S A -1.3030
18 L A -1.1198
19 R A -2.2715
20 L A 0.0000
21 S A -0.4273
22 C A 0.0000
23 A A -0.1663
24 A A -0.4050
25 S A -1.0009
26 G A -1.0825
27 S A -0.4591
28 I A 0.0000
29 F A 0.4791
30 R A -1.2212
31 I A 0.0000
32 H A -0.9150
33 D A -0.8310
34 M A 0.0000
35 E A 0.0000
36 W A 0.0000
37 F A 0.0026
38 R A 0.0000
39 Q A -1.8587
40 A A -1.8766
41 P A -1.4563
42 G A -1.6585
43 K A -2.6147
44 Q A -2.6691
45 R A -2.1163
46 E A -1.1624
47 L A -0.2596
48 V A 0.0000
49 C A 0.0000
50 R A -1.4153
51 I A 0.0000
52 T A -0.7759
53 N A -0.3166
54 V A 1.0475
55 G A -0.2286
56 T A -0.4250
57 T A -1.1323
58 D A -2.4363
59 Y A -1.8857
60 S A -1.7529
61 D A -2.6564
62 S A -1.6497
63 V A 0.0000
64 K A -2.8236
65 G A -1.6910
66 R A -1.2566
67 F A 0.0000
68 T A -1.2116
69 C A 0.0000
70 S A -0.7299
71 R A -1.1186
72 D A -1.9319
73 D A -1.3738
74 A A -1.2460
75 R A -2.4305
76 N A -1.4111
77 T A 0.0000
78 V A 0.0000
79 Y A -0.7704
80 L A 0.0000
81 Q A -1.5707
82 M A 0.0000
83 N A -1.3584
84 S A -1.1148
85 L A 0.0000
86 R A -2.2940
87 P A -1.9798
88 E A -2.3667
89 D A 0.0000
90 T A -1.1528
91 A A 0.0000
92 V A -0.9977
93 Y A 0.0000
94 Y A -0.0782
95 C A 0.0000
96 H A 0.0000
97 A A 0.0000
98 P A 0.4035
99 G A 0.0000
100 L A 1.7048
101 E A 0.7468
102 Y A 1.7800
103 T A 0.3955
104 E A -1.1348
105 G A 0.1842
106 F A 2.3160
107 V A 3.0637
108 Y A 2.3492
109 T A 1.2338
110 Y A 0.2765
111 W A 0.4064
112 G A 0.0021
113 Q A -0.8067
114 G A 0.0000
115 T A -1.0194
116 R A -1.7625
117 V A 0.0000
118 T A -0.5917
119 V A 0.0000
120 S A -0.8150
121 S A -0.5443
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 -0.467 4.9407 View CSV PDB
4.5 -0.5179 4.8422 View CSV PDB
5.0 -0.5782 4.6935 View CSV PDB
5.5 -0.6387 4.5157 View CSV PDB
6.0 -0.692 4.3378 View CSV PDB
6.5 -0.7333 4.1878 View CSV PDB
7.0 -0.7618 4.0868 View CSV PDB
7.5 -0.7807 4.0354 View CSV PDB
8.0 -0.7932 4.0148 View CSV PDB
8.5 -0.7997 4.007 View CSV PDB
9.0 -0.7987 4.0026 View CSV PDB