Project name: 67e303b15b3ee5e

Status: done

Started: 2026-07-28 19:24:24
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGSIFRIHDMEWFRQAPGKEREFVARITNVGTTDYSDSVKGRFTISRDDARNTVYLQMNSLRPEDTAVYYCHAPGLEYTEGFVYTYWGQGTRVTVSS
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                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/67e303b15b3ee5e/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)
Show buried residues
Minimal score value
-3.7986
Maximal score value
2.7667
Average score
-0.6836
Total score value
-82.717
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 -2.1697
2 V A -1.4634
3 Q A -1.3214
4 L A 0.0000
5 V A 1.1022
6 E A 0.0655
7 S A -0.7397
8 G A -1.2931
9 G A -1.1241
10 G A -0.2748
11 L A 0.8363
12 V A 0.0000
13 Q A -1.4417
14 P A -1.6288
15 G A -1.3969
16 G A -0.9366
17 S A -1.2358
18 L A -0.9093
19 R A -2.1171
20 L A 0.0000
21 S A -0.4217
22 C A 0.0000
23 A A -0.1440
24 A A 0.0000
25 S A -1.0530
26 G A -1.4192
27 S A -0.8789
28 I A 0.0000
29 F A 0.0000
30 R A -1.7411
31 I A 0.3085
32 H A 0.0000
33 D A -0.4201
34 M A 0.0000
35 E A 0.0000
36 W A 0.0000
37 F A -0.2951
38 R A 0.0000
39 Q A -2.3856
40 A A -2.2400
41 P A -1.4656
42 G A -1.9912
43 K A -3.4778
44 E A -3.7986
45 R A -3.0952
46 E A -2.3589
47 F A -0.7643
48 V A 0.0000
49 A A 0.0000
50 R A -1.3497
51 I A 0.0000
52 T A -0.4937
53 N A -0.4140
54 V A 1.1295
55 G A -0.0976
56 T A -0.3639
57 T A -0.9867
58 D A -2.1138
59 Y A -1.7324
60 S A -1.7841
61 D A -2.5988
62 S A -1.6577
63 V A 0.0000
64 K A -2.7989
65 G A -1.7219
66 R A -1.4367
67 F A 0.0000
68 T A -1.0962
69 I A 0.0000
70 S A -0.6200
71 R A -1.2810
72 D A -1.9323
73 D A -2.5499
74 A A -1.8635
75 R A -2.5231
76 N A -2.2633
77 T A 0.0000
78 V A 0.0000
79 Y A -0.6291
80 L A 0.0000
81 Q A -1.2374
82 M A 0.0000
83 N A -1.3973
84 S A -1.1719
85 L A 0.0000
86 R A -2.3173
87 P A -1.9875
88 E A -2.3443
89 D A 0.0000
90 T A -1.1386
91 A A 0.0000
92 V A -1.0302
93 Y A 0.0000
94 Y A -0.3120
95 C A 0.0000
96 H A 0.0000
97 A A 0.0000
98 P A 0.5078
99 G A 0.0000
100 L A 1.8928
101 E A 0.8771
102 Y A 1.7698
103 T A 0.4292
104 E A -1.1324
105 G A 0.2248
106 F A 2.4016
107 V A 2.7667
108 Y A 2.5027
109 T A 1.2385
110 Y A 0.0000
111 W A 0.3053
112 G A -0.1365
113 Q A -0.9065
114 G A -0.7244
115 T A -1.1238
116 R A -1.7945
117 V A 0.0000
118 T A -0.5902
119 V A 0.0000
120 S A -0.8522
121 S A -0.5673
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 -0.5191 5.3687 View CSV PDB
4.5 -0.583 5.282 View CSV PDB
5.0 -0.6618 5.1453 View CSV PDB
5.5 -0.7452 4.9766 View CSV PDB
6.0 -0.8222 4.8037 View CSV PDB
6.5 -0.8819 4.6536 View CSV PDB
7.0 -0.9202 4.549 View CSV PDB
7.5 -0.9416 4.4939 View CSV PDB
8.0 -0.9525 4.4713 View CSV PDB
8.5 -0.9551 4.463 View CSV PDB
9.0 -0.9488 4.4588 View CSV PDB