Project name: 1241a46fb747f6c

Status: done

Started: 2026-07-28 19:27:43
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGSIFRIHDMEWVRQAPGKGRELVARITNVGTTDYSDSVKGRFTISRDDARNTVYLQMNSLRPEDTAVYYCHAPGLEYTEGFVYTYWGQGTRVTVSS
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                                          (00:00:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1241a46fb747f6c/tmp/folded.pdb                (00:00:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:16)
Show buried residues
Minimal score value
-2.9612
Maximal score value
3.0345
Average score
-0.6127
Total score value
-74.1366
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 -1.9187
2 V A -0.9549
3 Q A -0.9166
4 L A 0.0000
5 V A 1.1451
6 E A 0.0704
7 S A -0.6619
8 G A -1.1396
9 G A -0.9644
10 G A -0.1570
11 L A 0.9409
12 V A -0.1034
13 Q A -1.4345
14 P A -1.7877
15 G A -1.5692
16 G A -1.0628
17 S A -1.2293
18 L A -0.6726
19 R A -1.6531
20 L A 0.0000
21 S A -0.3230
22 C A 0.0000
23 A A -0.0935
24 A A -0.2511
25 S A -0.6431
26 G A -1.2253
27 S A -0.8494
28 I A 0.0000
29 F A 0.0000
30 R A -1.5954
31 I A 0.4051
32 H A 0.0000
33 D A -0.2304
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 -2.0200
40 A A -1.9286
41 P A -1.0849
42 G A -1.7454
43 K A -2.8940
44 G A -2.6870
45 R A -2.9612
46 E A -2.1189
47 L A -0.8892
48 V A 0.0000
49 A A 0.0000
50 R A -1.4964
51 I A 0.0000
52 T A -0.5538
53 N A -0.4788
54 V A 1.1325
55 G A -0.1416
56 T A -0.4160
57 T A -1.1297
58 D A -2.4216
59 Y A -1.8745
60 S A -1.8449
61 D A -2.6465
62 S A -1.6964
63 V A 0.0000
64 K A -2.8859
65 G A -1.8068
66 R A -1.6050
67 F A 0.0000
68 T A -1.0892
69 I A 0.0000
70 S A -0.5752
71 R A -1.3858
72 D A -1.7179
73 D A -2.4806
74 A A -1.6040
75 R A -2.4621
76 N A -2.1181
77 T A 0.0000
78 V A 0.0000
79 Y A -0.5523
80 L A 0.0000
81 Q A -1.0013
82 M A 0.0000
83 N A -1.5572
84 S A -1.4599
85 L A 0.0000
86 R A -2.8228
87 P A -2.1534
88 E A -2.4936
89 D A 0.0000
90 T A -1.1045
91 A A 0.0000
92 V A -0.8355
93 Y A 0.0000
94 Y A -0.2828
95 C A 0.0000
96 H A -0.0791
97 A A 0.0000
98 P A 0.6130
99 G A 1.7892
100 L A 2.3272
101 E A 1.3172
102 Y A 1.7827
103 T A 0.4276
104 E A -1.1432
105 G A 0.1662
106 F A 2.1986
107 V A 3.0345
108 Y A 2.3546
109 T A 1.2743
110 Y A 0.4475
111 W A 0.2654
112 G A -0.0437
113 Q A -0.8755
114 G A -0.6919
115 T A -1.0430
116 R A -1.6567
117 V A 0.0000
118 T A -0.5220
119 V A 0.0000
120 S A -0.8042
121 S A -0.5091
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 -0.5306 4.6171 View CSV PDB
4.5 -0.5859 4.5333 View CSV PDB
5.0 -0.6521 4.4007 View CSV PDB
5.5 -0.721 4.2365 View CSV PDB
6.0 -0.7839 4.0676 View CSV PDB
6.5 -0.8329 3.9204 View CSV PDB
7.0 -0.8653 3.8169 View CSV PDB
7.5 -0.8852 3.7619 View CSV PDB
8.0 -0.897 3.7392 View CSV PDB
8.5 -0.9014 3.7305 View CSV PDB
9.0 -0.8974 3.7256 View CSV PDB