Project name: 997ebe967471927

Status: done

Started: 2026-02-16 06:06:47
Chain sequence(s) A: MEHVAFGSEDIENTLARMDDGQLDGLAFGAIQLDGDGNILQYNAAEGDITGRDPRQVIGRNFFRDVAPCTNSPQFYGRFREGVASGNLNTMFEYTFNYQMTPTRVRVHMRRALSGDSYWVFVRRV
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/997ebe967471927/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)
Show buried residues
Minimal score value
-3.5459
Maximal score value
0.5834
Average score
-1.0039
Total score value
-125.4907
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 M A 0.1372
2 E A -1.0574
3 H A -0.9742
4 V A -0.4805
5 A A -0.4356
6 F A -0.2732
7 G A -0.7656
8 S A -1.4134
9 E A -2.8623
10 D A -2.6041
11 I A 0.0000
12 E A -1.2326
13 N A -1.3353
14 T A -1.2710
15 L A 0.0000
16 A A -1.0024
17 R A -2.3799
18 M A -2.6462
19 D A -3.5459
20 D A -3.3186
21 G A -2.6639
22 Q A -2.7015
23 L A 0.0000
24 D A -2.3418
25 G A -1.2824
26 L A 0.0000
27 A A -0.3542
28 F A 0.0000
29 G A 0.0000
30 A A 0.0000
31 I A 0.0000
32 Q A -0.0341
33 L A 0.0000
34 D A -1.5639
35 G A 0.0000
36 D A -2.3046
37 G A 0.0000
38 N A -1.6376
39 I A 0.0000
40 L A 0.3141
41 Q A -0.6803
42 Y A 0.0000
43 N A 0.0000
44 A A -1.5156
45 A A -1.0824
46 E A 0.0000
47 G A -1.5558
48 D A -1.9015
49 I A -1.2236
50 T A -0.9773
51 G A -1.3032
52 R A -1.5079
53 D A -1.8164
54 P A -1.7901
55 R A -2.4190
56 Q A -2.2777
57 V A 0.0000
58 I A -0.3702
59 G A -0.9926
60 R A -2.0929
61 N A 0.0000
62 F A 0.0000
63 F A 0.0000
64 R A -2.8909
65 D A -2.4311
66 V A 0.0000
67 A A 0.0000
68 P A -1.2260
69 C A -0.5485
70 T A 0.0000
71 N A -1.8419
72 S A -1.2234
73 P A -1.5316
74 Q A -1.6891
75 F A 0.0000
76 Y A -1.4754
77 G A -1.7017
78 R A -1.8181
79 F A 0.0000
80 R A -1.9916
81 E A -2.5498
82 G A 0.0000
83 V A -1.7579
84 A A -1.0132
85 S A -1.2647
86 G A -1.6938
87 N A -2.1427
88 L A 0.0000
89 N A -1.8839
90 T A -0.4889
91 M A 0.1483
92 F A -0.1215
93 E A -1.2877
94 Y A -0.8321
95 T A -1.0836
96 F A 0.0000
97 N A -1.3656
98 Y A -0.4316
99 Q A -1.1713
100 M A -0.7314
101 T A -0.7888
102 P A -1.1746
103 T A -1.2663
104 R A -2.4817
105 V A 0.0000
106 R A -1.5638
107 V A 0.0000
108 H A 0.0000
109 M A 0.0000
110 R A -0.9877
111 R A -1.4068
112 A A 0.0000
113 L A 0.5834
114 S A -0.3302
115 G A -1.2425
116 D A -2.2836
117 S A -1.2577
118 Y A 0.0000
119 W A 0.0000
120 V A 0.0000
121 F A 0.0000
122 V A 0.0000
123 R A -2.2691
124 R A -2.5133
125 V A -0.9299
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 -0.6582 1.0614 View CSV PDB
4.5 -0.7387 0.9654 View CSV PDB
5.0 -0.8338 0.854 View CSV PDB
5.5 -0.9334 0.7461 View CSV PDB
6.0 -1.0301 0.7461 View CSV PDB
6.5 -1.1193 0.7461 View CSV PDB
7.0 -1.2002 0.7461 View CSV PDB
7.5 -1.2742 0.7461 View CSV PDB
8.0 -1.3413 0.746 View CSV PDB
8.5 -1.398 0.7459 View CSV PDB
9.0 -1.4382 0.7454 View CSV PDB