Project name: c59775e5c50b710

Status: done

Started: 2026-07-12 20:17:10
Chain sequence(s) A: MKCVLLGFAAVIGFFAIAESLTCNTCSVSLIGICLNPATATCSTNTSVCTTGRASFTGVLGFLGFNSQGCTEGAQCNGTVSGSILGASYTVTQTCCSTNNCNPVTSGASYVQISVSAALSAALLACVWGQSVY
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 partially or entirely disordered. Average 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                                          (00:00:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c59775e5c50b710/tmp/folded.pdb                (00:00:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:54)
Show buried residues
Minimal score value
-1.7478
Maximal score value
4.0298
Average score
0.852
Total score value
113.3194
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 1.4075
2 K A 0.2189
3 C A 2.1078
4 V A 3.2280
5 L A 3.3891
6 L A 3.0245
7 G A 2.9516
8 F A 4.0298
9 A A 2.8800
10 A A 2.6933
11 V A 3.3504
12 I A 3.6464
13 G A 2.4601
14 F A 3.1482
15 F A 3.4089
16 A A 2.3515
17 I A 2.4953
18 A A 0.6105
19 E A -1.0771
20 S A -0.8086
21 L A -0.8655
22 T A -0.6759
23 C A 0.0000
24 N A 0.0000
25 T A -0.0568
26 C A 0.0000
27 S A 0.1396
28 V A 1.0373
29 S A 0.0000
30 L A 2.7951
31 I A 3.0653
32 G A 2.1383
33 I A 2.7280
34 C A 0.0000
35 L A 1.6158
36 N A 0.0075
37 P A 0.1571
38 A A -0.0538
39 T A 0.1340
40 A A -0.0510
41 T A -0.4684
42 C A 0.0000
43 S A -0.9463
44 T A -1.1787
45 N A -1.6371
46 T A -1.2314
47 S A -1.0258
48 V A -0.5217
49 C A 0.0000
50 T A 0.0000
51 T A 0.0000
52 G A -0.7207
53 R A -0.7698
54 A A 0.3248
55 S A 0.8495
56 F A 1.4081
57 T A 0.6610
58 G A 0.7075
59 V A 2.2390
60 L A 2.2687
61 G A 1.4280
62 F A 2.3829
63 L A 2.5931
64 G A 0.0000
65 F A 1.7285
66 N A 0.6292
67 S A -0.1829
68 Q A 0.0000
69 G A -0.0204
70 C A -0.1816
71 T A 0.0000
72 E A -1.5817
73 G A -1.2791
74 A A -1.0622
75 Q A -1.7478
76 C A -1.3098
77 N A -1.4836
78 G A -0.6624
79 T A 0.2559
80 V A 1.5525
81 S A 0.7132
82 G A 0.4479
83 S A 0.6314
84 I A 1.8750
85 L A 1.9087
86 G A 0.6380
87 A A 0.7868
88 S A 0.4006
89 Y A 0.8148
90 T A 0.4774
91 V A 0.5861
92 T A -0.3186
93 Q A -0.9258
94 T A -0.7706
95 C A -0.3549
96 C A -0.0507
97 S A -0.2870
98 T A -0.5294
99 N A -1.4063
100 N A -0.3803
101 C A 0.0136
102 N A 0.0000
103 P A 0.3653
104 V A 1.2847
105 T A 1.2293
106 S A 0.4577
107 G A 0.1066
108 A A 0.5155
109 S A 0.7710
110 Y A 2.0391
111 V A 2.3298
112 Q A 1.0764
113 I A 2.5050
114 S A 1.5968
115 V A 2.1298
116 S A 1.0957
117 A A 1.0968
118 A A 1.4475
119 L A 1.5197
120 S A 1.3043
121 A A 1.2113
122 A A 1.8951
123 L A 3.1657
124 L A 3.3372
125 A A 2.2161
126 C A 2.2986
127 V A 3.1933
128 W A 2.7478
129 G A 1.5300
130 Q A 0.5555
131 S A 1.2136
132 V A 2.3215
133 Y A 1.8444
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 1.3019 7.2585 View CSV PDB
4.5 1.2908 7.2206 View CSV PDB
5.0 1.2764 7.1947 View CSV PDB
5.5 1.2624 7.1947 View CSV PDB
6.0 1.2524 7.1947 View CSV PDB
6.5 1.2487 7.1947 View CSV PDB
7.0 1.2516 7.1947 View CSV PDB
7.5 1.2591 7.1947 View CSV PDB
8.0 1.2687 7.1947 View CSV PDB
8.5 1.2789 7.1947 View CSV PDB
9.0 1.2891 7.1947 View CSV PDB