Project name: 14c19a709aa6d97

Status: done

Started: 2026-07-28 14:06:58
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGRDLSKYFMGWVRQAPGKGLEWVAAISWGVHVTHYANSVKGRFTISRDTSKNTLYLQMNNLRPEDTAIYYCAAGTSEKFRPQVSDDYNYWGQGTLVTVSS
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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/14c19a709aa6d97/tmp/folded.pdb                (00:02:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:20)
Show buried residues
Minimal score value
-3.8794
Maximal score value
1.7583
Average score
-0.7329
Total score value
-91.6159
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 -2.9377
2 V A 0.0000
3 Q A -1.7544
4 L A 0.0000
5 V A 1.1338
6 E A 0.4737
7 S A -0.2492
8 G A -0.8044
9 G A 0.0945
10 G A 0.6176
11 L A 1.3406
12 V A 0.0000
13 Q A -1.5395
14 P A -1.8502
15 G A -1.8834
16 G A -1.3057
17 S A -1.5875
18 L A -1.1745
19 R A -2.1334
20 L A 0.0000
21 S A -0.4496
22 C A 0.0000
23 A A -0.1793
24 A A 0.0000
25 S A -1.7700
26 G A -2.7228
27 R A -3.8794
28 D A -3.4430
29 L A 0.0000
30 S A -1.6983
31 K A -2.8509
32 Y A 0.0000
33 F A 0.0000
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A 0.0000
39 Q A -0.5678
40 A A -1.0359
41 P A -1.2675
42 G A -1.5655
43 K A -2.2281
44 G A -1.2579
45 L A -0.2098
46 E A -0.6881
47 W A -0.4028
48 V A 0.0000
49 A 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 -0.1131
55 V A 1.3745
56 H A 0.1403
57 V A 0.9629
58 T A 0.3266
59 H A -0.8094
60 Y A -1.0313
61 A A -1.3764
62 N A -1.9447
63 S A -1.4929
64 V A 0.0000
65 K A -2.4640
66 G A -1.8013
67 R A -1.6286
68 F A 0.0000
69 T A -0.8773
70 I A 0.0000
71 S A -0.5484
72 R A -1.1472
73 D A -1.4752
74 T A -1.2693
75 S A -1.4282
76 K A -2.2774
77 N A -1.6537
78 T A 0.0000
79 L A 0.0000
80 Y A -0.6689
81 L A 0.0000
82 Q A -1.2439
83 M A 0.0000
84 N A -1.9514
85 N A -2.2843
86 L A 0.0000
87 R A -2.5477
88 P A -1.9596
89 E A -2.3503
90 D A 0.0000
91 T A -0.4541
92 A A 0.0000
93 I A 0.9726
94 Y A 0.0000
95 Y A 0.4905
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 T A -1.5746
101 S A -1.8827
102 E A -2.5408
103 K A -1.7786
104 F A -1.3057
105 R A -2.4723
106 P A 0.0000
107 Q A -1.7473
108 V A -1.1584
109 S A -1.2699
110 D A -2.1406
111 D A 0.0000
112 Y A 0.0000
113 N A -1.2462
114 Y A -0.5954
115 W A 0.0375
116 G A -0.0969
117 Q A -0.8497
118 G A 0.1322
119 T A 0.6321
120 L A 1.7583
121 V A 0.0000
122 T A 0.3050
123 V A 0.0000
124 S A -0.7952
125 S A -0.7191
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 -0.7903 2.3818 View CSV PDB
4.5 -0.8293 2.3786 View CSV PDB
5.0 -0.8739 2.3742 View CSV PDB
5.5 -0.9147 2.3693 View CSV PDB
6.0 -0.9411 2.3647 View CSV PDB
6.5 -0.9464 2.3611 View CSV PDB
7.0 -0.9335 2.359 View CSV PDB
7.5 -0.9099 2.3581 View CSV PDB
8.0 -0.8806 2.3578 View CSV PDB
8.5 -0.8462 2.3577 View CSV PDB
9.0 -0.8068 2.3576 View CSV PDB