Project name: c78996e04bc395b

Status: done

Started: 2026-07-28 19:49:54
Chain sequence(s) A: EVQLVESGGGEVQPGGSLRLSCAASGSIFRIHDMEWFRQAPGKQRELVARITNVGTTDYSDSVKGRFTISRDDARNTVYLQMNSLRPEDTAVYYCHAPGLEYTEGFVYTYWGQGTRVTVKP
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                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c78996e04bc395b/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)
Show buried residues
Minimal score value
-3.2509
Maximal score value
2.9616
Average score
-0.7591
Total score value
-91.8484
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 -2.0383
2 V A -1.1924
3 Q A -1.2196
4 L A 0.0000
5 V A 1.2061
6 E A 0.0000
7 S A -0.5785
8 G A -1.1821
9 G A -1.6821
10 G A -1.8768
11 E A -2.6988
12 V A 0.0000
13 Q A -2.4766
14 P A -2.3347
15 G A -1.5312
16 G A -1.4014
17 S A -1.4139
18 L A -1.1497
19 R A -1.7072
20 L A 0.0000
21 S A -0.2848
22 C A 0.0000
23 A A -0.1249
24 A A -0.4428
25 S A -0.7624
26 G A -1.1955
27 S A -0.6077
28 I A 0.0000
29 F A 0.3761
30 R A -1.5244
31 I A 0.0000
32 H A -1.2405
33 D A -0.9655
34 M A 0.0000
35 E A 0.0000
36 W A 0.0000
37 F A -0.2966
38 R A 0.0000
39 Q A -2.1679
40 A A -2.0854
41 P A -1.5609
42 G A -1.8777
43 K A -3.2024
44 Q A -3.2509
45 R A -2.9591
46 E A -2.1878
47 L A -0.6415
48 V A 0.0000
49 A A 0.0000
50 R A -1.3624
51 I A 0.0000
52 T A -0.7083
53 N A -0.2516
54 V A 1.2912
55 G A -0.2253
56 T A -0.4008
57 T A -1.0938
58 D A -2.3598
59 Y A -1.8535
60 S A -1.8392
61 D A -2.7015
62 S A -1.7570
63 V A 0.0000
64 K A -2.8877
65 G A -1.8108
66 R A -1.6151
67 F A 0.0000
68 T A -1.0835
69 I A 0.0000
70 S A -0.5283
71 R A -0.5913
72 D A -1.1018
73 D A -1.0088
74 A A -0.9578
75 R A -2.1005
76 N A -1.2559
77 T A 0.0000
78 V A 0.0000
79 Y A -0.4916
80 L A 0.0000
81 Q A -1.0149
82 M A 0.0000
83 N A -1.5125
84 S A -1.4185
85 L A 0.0000
86 R A -2.9198
87 P A -2.3218
88 E A -2.4772
89 D A 0.0000
90 T A -1.6709
91 A A 0.0000
92 V A -0.8416
93 Y A 0.0000
94 Y A -0.2137
95 C A 0.0000
96 H A 0.0000
97 A A 0.0000
98 P A 0.1183
99 G A 0.6735
100 L A 0.0000
101 E A 0.5133
102 Y A 1.7786
103 T A 0.4786
104 E A -0.9996
105 G A 0.3563
106 F A 2.4943
107 V A 2.9616
108 Y A 2.1937
109 T A 1.0246
110 Y A 0.0592
111 W A 0.2914
112 G A -0.0283
113 Q A -0.8329
114 G A -0.6023
115 T A -1.0064
116 R A -2.1821
117 V A 0.0000
118 T A -2.0932
119 V A 0.0000
120 K A -2.2305
121 P A -1.4507
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 -0.6224 5.3427 View CSV PDB
4.5 -0.6768 5.2624 View CSV PDB
5.0 -0.7428 5.136 View CSV PDB
5.5 -0.8095 4.9816 View CSV PDB
6.0 -0.8657 4.8244 View CSV PDB
6.5 -0.9033 4.689 View CSV PDB
7.0 -0.9219 4.5967 View CSV PDB
7.5 -0.9273 4.5496 View CSV PDB
8.0 -0.925 4.531 View CSV PDB
8.5 -0.9161 4.5243 View CSV PDB
9.0 -0.9005 4.5214 View CSV PDB