Project name: ec303074c356350

Status: done

Started: 2026-07-28 19:08:06
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGSIFRIHDMEWVRQAPGKGLEWVSRITNVGTTDYSDSVKGRFTISRDNAKNTLYLQMNSLRAEDTAVYYCAAPGLEYTEGFVYTYWGQGTLVTVSS
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                                          (00:01:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ec303074c356350/tmp/folded.pdb                (00:01:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)
Show buried residues
Minimal score value
-2.9654
Maximal score value
2.3559
Average score
-0.4737
Total score value
-57.3183
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 -1.9526
2 V A -1.0165
3 Q A -0.9035
4 L A 0.0000
5 V A 1.1488
6 E A 0.0000
7 S A -0.1829
8 G A -0.7687
9 G A 0.1349
10 G A 0.6172
11 L A 1.3288
12 V A 0.0000
13 Q A -1.5221
14 P A -1.8851
15 G A -1.6159
16 G A -1.1351
17 S A -1.4444
18 L A -1.0714
19 R A -2.1206
20 L A 0.0000
21 S A -0.3933
22 C A 0.0000
23 A A 0.0159
24 A A 0.0000
25 S A -0.6648
26 G A -1.2801
27 S A -0.7434
28 I A 0.0000
29 F A 0.0000
30 R A -1.6421
31 I A 0.6368
32 H A 0.3320
33 D A 0.0000
34 M A 0.0000
35 E A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A 0.0000
39 Q A -0.6226
40 A A -1.0909
41 P A -1.3009
42 G A -1.4735
43 K A -2.2343
44 G A -1.2508
45 L A 0.1602
46 E A -0.6805
47 W A 0.0290
48 V A 0.0000
49 S A 0.0000
50 R A -1.0014
51 I A 0.0000
52 T A 0.0000
53 N A -0.3830
54 V A 1.1258
55 G A -0.0875
56 T A -0.2752
57 T A -0.7298
58 D A -1.7308
59 Y A -1.5852
60 S A -1.7294
61 D A -2.6179
62 S A -1.8091
63 V A 0.0000
64 K A -2.8089
65 G A -1.8162
66 R A -1.6402
67 F A 0.0000
68 T A -1.0598
69 I A 0.0000
70 S A -0.5595
71 R A -1.3911
72 D A -1.8444
73 N A -2.4571
74 A A -1.7682
75 K A -2.2993
76 N A -2.0746
77 T A -1.1248
78 L A 0.0000
79 Y A -0.5456
80 L A 0.0000
81 Q A -1.2621
82 M A 0.0000
83 N A -1.6898
84 S A -1.4833
85 L A 0.0000
86 R A -2.9654
87 A A -2.0537
88 E A -2.4804
89 D A 0.0000
90 T A -0.5274
91 A A 0.0000
92 V A 0.9561
93 Y A 0.0000
94 Y A 0.5678
95 C A 0.0000
96 A A 0.0000
97 A A 0.0000
98 P A 1.1160
99 G A 0.0000
100 L A 1.1447
101 E A -0.4487
102 Y A 0.5659
103 T A 0.0050
104 E A -1.2283
105 G A 0.3195
106 F A 2.3559
107 V A 2.2677
108 Y A 1.7403
109 T A 0.9345
110 Y A 0.5834
111 W A 0.4501
112 G A 0.0859
113 Q A -0.7558
114 G A 0.0000
115 T A 0.6989
116 L A 1.7658
117 V A 0.0000
118 T A 0.2539
119 V A 0.0000
120 S A -0.8961
121 S A -0.5331
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 -0.3445 5.0703 View CSV PDB
4.5 -0.3911 5.0086 View CSV PDB
5.0 -0.4461 4.9251 View CSV PDB
5.5 -0.4995 4.8338 View CSV PDB
6.0 -0.5414 4.7489 View CSV PDB
6.5 -0.5639 4.6844 View CSV PDB
7.0 -0.5677 4.6479 View CSV PDB
7.5 -0.5597 4.6324 View CSV PDB
8.0 -0.5459 4.6269 View CSV PDB
8.5 -0.528 4.625 View CSV PDB
9.0 -0.5058 4.6244 View CSV PDB