Project name: 1211fc0b421d8fe

Status: done

Started: 2026-03-10 07:32:43
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGTFSSYYMAWFRQAPGKGRELVAAISPNGGTSTKSSRFTISRDNAKRMVYLQMNSLRAEDTAVYYCAAASPETVAKKDVTSTSAYDYWGQGTQVTVSS
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                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1211fc0b421d8fe/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:23)
Show buried residues
Minimal score value
-2.8203
Maximal score value
1.2237
Average score
-0.8859
Total score value
-108.9596
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 -2.3196
2 V A 0.0000
3 Q A -1.3865
4 L A 0.0000
5 V A 1.2237
6 E A 0.0000
7 S A -0.5650
8 G A -1.2306
9 G A -0.8786
10 G A 0.0197
11 L A 0.9014
12 V A 0.0000
13 Q A -1.3699
14 P A -1.5821
15 G A -1.4781
16 G A -1.0722
17 S A -1.5687
18 L A -1.2136
19 R A -2.3762
20 L A 0.0000
21 S A -0.4046
22 C A 0.0000
23 A A -0.0878
24 A A 0.0000
25 S A -1.1759
26 G A -1.3357
27 T A -0.9777
28 F A 0.0000
29 S A -1.0352
30 S A -0.4650
31 Y A -0.4282
32 Y A -0.0223
33 M A 0.0000
34 A A 0.0000
35 W A 0.0000
36 F A 0.0000
37 R A -1.2976
38 Q A -1.8883
39 A A -1.7791
40 P A -1.2465
41 G A -1.6939
42 K A -2.7240
43 G A -2.2986
44 R A -2.2890
45 E A -1.9784
46 L A 0.0000
47 V A 0.0000
48 A A 0.0000
49 A A -0.3025
50 I A 0.0000
51 S A -0.7170
52 P A -1.0390
53 N A -1.6664
54 G A -1.3507
55 G A -1.0436
56 T A -0.6862
57 S A -0.7531
58 T A -1.1311
59 K A -1.9835
60 S A -1.2966
61 S A -1.0125
62 R A -1.3812
63 F A 0.0000
64 T A -1.0958
65 I A 0.0000
66 S A -0.5782
67 R A -1.2713
68 D A -1.7679
69 N A -1.9457
70 A A -1.5286
71 K A -2.5179
72 R A -2.2359
73 M A -1.0884
74 V A 0.0000
75 Y A -0.6785
76 L A 0.0000
77 Q A -1.7978
78 M A 0.0000
79 N A -2.1226
80 S A -1.4462
81 L A 0.0000
82 R A -2.2370
83 A A -1.6803
84 E A -2.1837
85 D A 0.0000
86 T A -0.9001
87 A A 0.0000
88 V A -0.6188
89 Y A 0.0000
90 Y A -0.3290
91 C A 0.0000
92 A A 0.0000
93 A A 0.0000
94 A A 0.0000
95 S A -0.7547
96 P A -1.0950
97 E A -2.3091
98 T A -1.9724
99 V A -1.6027
100 A A -1.8168
101 K A -2.8203
102 K A -2.7393
103 D A -2.3356
104 V A -0.7189
105 T A -0.6891
106 S A -0.9603
107 T A -0.8840
108 S A -0.8322
109 A A 0.0000
110 Y A 0.0000
111 D A -1.2010
112 Y A -0.7416
113 W A -0.0851
114 G A -0.0928
115 Q A -0.8510
116 G A -0.5611
117 T A -0.7469
118 Q A -1.0704
119 V A 0.0000
120 T A -0.3548
121 V A 0.0000
122 S A -0.7521
123 S A -0.5612
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 -0.9542 1.4182 View CSV PDB
4.5 -0.9992 1.4182 View CSV PDB
5.0 -1.0511 1.4182 View CSV PDB
5.5 -1.1013 1.4182 View CSV PDB
6.0 -1.1388 1.4182 View CSV PDB
6.5 -1.1535 1.4182 View CSV PDB
7.0 -1.1439 1.4182 View CSV PDB
7.5 -1.1179 1.4182 View CSV PDB
8.0 -1.082 1.4182 View CSV PDB
8.5 -1.0383 1.4182 View CSV PDB
9.0 -0.9878 1.4182 View CSV PDB