Project name: 6014ec506d8bbef

Status: done

Started: 2026-07-28 14:29:36
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGRDLSKYFLGWFRQAPGKQREFVCAISWGVHVTHYANSVKGRFTCSRDNSKNTLYLQMNSLRAEDTAVYYCAAGTSEKFRPQVSDDYNYWGQGTTVTVSS
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6014ec506d8bbef/tmp/folded.pdb                (00:03:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:34)
Show buried residues
Minimal score value
-3.7859
Maximal score value
1.1042
Average score
-0.9355
Total score value
-116.937
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 -2.9321
2 V A 0.0000
3 Q A -1.5859
4 L A 0.0000
5 V A 1.1042
6 E A 0.2586
7 S A -0.4566
8 G A -0.9401
9 G A -0.4392
10 G A 0.2097
11 L A 1.0928
12 V A 0.0000
13 Q A -1.4126
14 P A -1.6551
15 G A -1.4626
16 G A -1.0241
17 S A -1.2840
18 L A -0.9357
19 R A -1.9098
20 L A 0.0000
21 S A -0.3770
22 C A 0.0000
23 A A -0.2201
24 A A 0.0000
25 S A -1.8489
26 G A -2.7648
27 R A -3.7859
28 D A -3.2992
29 L A 0.0000
30 S A -1.7119
31 K A -2.5727
32 Y A 0.0000
33 F A -0.3912
34 L 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 -1.7998
40 A A -1.7761
41 P A -1.4918
42 G A -1.8157
43 K A -3.0353
44 Q A -2.8962
45 R A -2.3453
46 E A -2.0214
47 F A -0.9120
48 V A 0.0000
49 C A 0.0000
50 A A 0.0000
51 I A 0.0000
52 S A 0.0000
53 W A 0.0000
54 G A -0.5103
55 V A 1.0517
56 H A 0.0266
57 V A 0.4995
58 T A 0.1650
59 H A -0.5782
60 Y A -0.8691
61 A A -1.3080
62 N A -1.9264
63 S A -1.2717
64 V A 0.0000
65 K A -2.4244
66 G A -1.6613
67 R A -1.3319
68 F A 0.0000
69 T A -0.8335
70 C A 0.0000
71 S A -0.5426
72 R A -1.1787
73 D A -1.8896
74 N A -2.4814
75 S A -1.9761
76 K A -2.6813
77 N A -2.2114
78 T A -1.2374
79 L A 0.0000
80 Y A -0.5230
81 L A 0.0000
82 Q A -1.1098
83 M A 0.0000
84 N A -1.5079
85 S A -1.3116
86 L A 0.0000
87 R A -2.3270
88 A A -1.7283
89 E A -2.2417
90 D A 0.0000
91 T A -0.7169
92 A A 0.0000
93 V A -0.0601
94 Y A 0.0000
95 Y A -0.1031
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 T A -1.6976
101 S A -2.1588
102 E A -3.0978
103 K A -2.9162
104 F A -2.3593
105 R A -2.6767
106 P A -1.6259
107 Q A -1.8666
108 V A -1.4507
109 S A -1.8063
110 D A -2.4616
111 D A -2.3467
112 Y A 0.0000
113 N A -1.5072
114 Y A -0.7174
115 W A -0.0881
116 G A -0.1474
117 Q A -0.7971
118 G A -0.3305
119 T A -0.2113
120 T A 0.0661
121 V A 0.0000
122 T A -0.0877
123 V A 0.0000
124 S A -0.7151
125 S A -0.6994
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 -1.086 1.6298 View CSV PDB
4.5 -1.1316 1.6298 View CSV PDB
5.0 -1.1816 1.6298 View CSV PDB
5.5 -1.2245 1.6298 View CSV PDB
6.0 -1.2491 1.6298 View CSV PDB
6.5 -1.2498 1.6298 View CSV PDB
7.0 -1.2307 1.6298 View CSV PDB
7.5 -1.1999 1.6298 View CSV PDB
8.0 -1.1625 1.6298 View CSV PDB
8.5 -1.1194 1.6298 View CSV PDB
9.0 -1.0706 1.6298 View CSV PDB