Project name: 102cffa901e8c4d

Status: done

Started: 2026-05-28 08:00:25
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAAYVSTSLQHMGWFRQAPGKGRELVAAYRKYILPYYPDSVEGRFTISRDNAKRMVYLQMNSLRAEDTAVYYCAAGPYILTSQQYHWGQGTQVTVSS
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                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/102cffa901e8c4d/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)
Show buried residues
Minimal score value
-3.0788
Maximal score value
2.8932
Average score
-0.5538
Total score value
-65.349
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 -1.6377
2 V A -0.4834
3 Q A -0.6370
4 L A 0.0000
5 V A 0.6046
6 E A 0.0000
7 S A -0.7447
8 G A -1.1752
9 G A -0.7956
10 G A -0.0255
11 L A 0.9107
12 V A 0.0000
13 Q A -1.4111
14 P A -1.4998
15 G A -1.5219
16 G A -1.1201
17 S A -1.4794
18 L A -1.0440
19 R A -2.1652
20 L A 0.0000
21 S A -0.5211
22 C A 0.0000
23 A A -0.1594
24 A A 0.0000
25 Y A 0.6621
26 V A 0.1046
27 S A -0.1447
28 T A -0.2588
29 S A -0.0720
30 L A 0.0000
31 Q A -0.1909
32 H A 0.0000
33 M A 0.0000
34 G A 0.0000
35 W A 0.0000
36 F A -0.2521
37 R A 0.0000
38 Q A -1.7893
39 A A -1.7208
40 P A -1.2464
41 G A -1.7214
42 K A -2.8021
43 G A -2.4589
44 R A -2.5353
45 E A -2.0746
46 L A -0.3870
47 V A 0.0000
48 A A 0.0000
49 A A 0.7235
50 Y A 0.6097
51 R A 0.0503
52 K A -0.6469
53 Y A 1.5016
54 I A 2.8932
55 L A 2.7257
56 P A 1.7047
57 Y A 1.5283
58 Y A -0.1474
59 P A -1.2158
60 D A -2.4277
61 S A -1.8156
62 V A 0.0000
63 E A -2.5508
64 G A -1.9408
65 R A -1.8003
66 F A 0.0000
67 T A -0.7590
68 I A 0.0000
69 S A -0.4280
70 R A -1.7016
71 D A -2.2304
72 N A -2.6907
73 A A -2.0498
74 K A -3.0788
75 R A -2.8729
76 M A -1.4672
77 V A 0.0000
78 Y A -0.5759
79 L A 0.0000
80 Q A -1.3231
81 M A 0.0000
82 N A -2.0447
83 S A -1.5471
84 L A 0.0000
85 R A -2.2018
86 A A -1.6636
87 E A -2.1513
88 D A 0.0000
89 T A -0.8303
90 A A 0.0000
91 V A -0.3949
92 Y A 0.0000
93 Y A -0.2097
94 C A 0.0000
95 A A 0.0000
96 A A 0.0000
97 G A 0.0000
98 P A 0.0000
99 Y A 1.8286
100 I A 2.4390
101 L A 1.4743
102 T A 0.2701
103 S A -0.6593
104 Q A -1.5763
105 Q A -1.0080
106 Y A -0.4259
107 H A -0.3826
108 W A 0.1210
109 G A -0.2880
110 Q A -1.0573
111 G A 0.0000
112 T A -0.7541
113 Q A -1.1164
114 V A 0.0000
115 T A -0.3128
116 V A 0.0000
117 S A -0.5593
118 S A -0.5195
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 -0.5396 3.2532 View CSV PDB
4.5 -0.573 3.2532 View CSV PDB
5.0 -0.6152 3.2532 View CSV PDB
5.5 -0.6578 3.2532 View CSV PDB
6.0 -0.6919 3.2775 View CSV PDB
6.5 -0.7096 3.3397 View CSV PDB
7.0 -0.7086 3.4361 View CSV PDB
7.5 -0.6939 3.5538 View CSV PDB
8.0 -0.6716 3.6799 View CSV PDB
8.5 -0.6445 3.8077 View CSV PDB
9.0 -0.6138 3.9313 View CSV PDB