Project name: 513198763a483c

Status: done

Started: 2026-07-21 10:01:25
Chain sequence(s) A: EVQLVESGGGSVQAGGSLRLSCAASGRTFSSYNMGWFRQAPGKEREFVAGIHRSDSSTLYKYRVKGRFTIARDNGKNTVYLQMNSLIPEDTAVYYCAADDRSFGGINMNVKVYDYWGQGTQVTVSS
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/513198763a483c/tmp/folded.pdb                 (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)
Show buried residues
Minimal score value
-3.4312
Maximal score value
1.0809
Average score
-0.8597
Total score value
-108.3173
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 -2.6634
2 V A 0.0000
3 Q A -1.8496
4 L A 0.0000
5 V A 0.6502
6 E A 0.0000
7 S A -0.5487
8 G A -1.2158
9 G A -1.1784
10 G A -0.9574
11 S A -0.7446
12 V A -0.6676
13 Q A -1.3870
14 A A -1.0486
15 G A -0.9098
16 G A -0.7979
17 S A -1.1164
18 L A -1.2137
19 R A -2.2689
20 L A 0.0000
21 S A -0.4684
22 C A 0.0000
23 A A -0.3483
24 A A -1.0588
25 S A -1.6745
26 G A -2.2567
27 R A -2.8279
28 T A -1.3353
29 F A 0.0000
30 S A -1.3509
31 S A -0.9241
32 Y A 0.0000
33 N A 0.0000
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -2.0905
40 A A -1.9892
41 P A -1.3987
42 G A -1.9406
43 K A -3.3045
44 E A -3.4312
45 R A -2.4717
46 E A -2.0368
47 F A 0.0000
48 V A 0.0000
49 A A 0.0000
50 G A 0.0000
51 I A 0.0000
52 H A -1.3160
53 R A -1.6004
54 S A -1.6283
55 D A -2.4573
56 S A -1.4440
57 S A -0.9186
58 T A -0.2989
59 L A 0.3002
60 Y A -0.4650
61 K A -1.0726
62 Y A -0.4999
63 R A -2.0446
64 V A 0.0000
65 K A -2.2122
66 G A -1.5962
67 R A -1.6684
68 F A 0.0000
69 T A -0.8861
70 I A 0.0000
71 A A -0.5783
72 R A 0.0000
73 D A -1.9958
74 N A -2.3490
75 G A -1.9968
76 K A -2.6531
77 N A -2.2976
78 T A 0.0000
79 V A 0.0000
80 Y A -0.5810
81 L A 0.0000
82 Q A -1.5159
83 M A 0.0000
84 N A -1.2892
85 S A -0.8086
86 L A 0.0000
87 I A -0.5345
88 P A -1.0348
89 E A -1.7135
90 D A 0.0000
91 T A -0.8604
92 A A 0.0000
93 V A -0.4847
94 Y A 0.0000
95 Y A -0.1806
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 D A 0.0000
100 D A -1.8336
101 R A -1.2467
102 S A -0.2489
103 F A 1.0809
104 G A -0.1936
105 G A -0.4712
106 I A -0.3258
107 N A -0.4988
108 M A -0.4073
109 N A -1.0260
110 V A -1.1527
111 K A -1.8971
112 V A -1.3187
113 Y A 0.0000
114 D A -2.2290
115 Y A -1.1952
116 W A -0.3233
117 G A -0.2582
118 Q A -0.9134
119 G A 0.0000
120 T A -0.7089
121 Q A -1.2868
122 V A 0.0000
123 T A -0.8034
124 V A 0.0000
125 S A -0.9500
126 S A -0.6018
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 -0.8945 3.0675 View CSV PDB
4.5 -0.9385 3.037 View CSV PDB
5.0 -0.9911 3.0018 View CSV PDB
5.5 -1.0422 2.9648 View CSV PDB
6.0 -1.0816 2.9272 View CSV PDB
6.5 -1.1018 2.8894 View CSV PDB
7.0 -1.1031 2.8518 View CSV PDB
7.5 -1.092 2.8146 View CSV PDB
8.0 -1.0746 2.7789 View CSV PDB
8.5 -1.0523 2.7471 View CSV PDB
9.0 -1.0237 2.7233 View CSV PDB