Project name: 76729affe705d96

Status: done

Started: 2026-01-29 06:40:38
Chain sequence(s) A: MTSSNLPKTDDEWRAWLRARNAEPLAFEVTRKAATERPFTGKYETHWEPGQYTCICCDAVLFDATTKFDAGCGWPSFYQAANENAIAQKVDRSHGMVRVESVCAQCGAHLGHVFEDGPEPTGLRYCMNSASLNFEKK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:03:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/76729affe705d96/tmp/folded.pdb                (00:03:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:18)
Show buried residues
Minimal score value
-4.1075
Maximal score value
1.1504
Average score
-0.9484
Total score value
-129.9323
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 0.3271
2 T A -0.1334
3 S A -0.5933
4 S A -0.8927
5 N A -1.3385
6 L A -0.8587
7 P A -2.1846
8 K A -2.7632
9 T A -2.8657
10 D A -4.1075
11 D A -3.9707
12 E A -3.5437
13 W A 0.0000
14 R A -3.5541
15 A A -2.3689
16 W A -1.7798
17 L A 0.0000
18 R A -2.9304
19 A A -1.4977
20 R A -1.6722
21 N A -2.3234
22 A A 0.0000
23 E A -1.8748
24 P A -1.3823
25 L A -0.5720
26 A A 0.0000
27 F A 0.0000
28 E A -1.8423
29 V A 0.0000
30 T A 0.0000
31 R A -2.0675
32 K A -2.3914
33 A A -1.1267
34 A A -0.9954
35 T A -0.7921
36 E A 0.0000
37 R A -1.4547
38 P A -0.1399
39 F A 1.0790
40 T A -0.1732
41 G A -0.9269
42 K A -1.7266
43 Y A 0.0000
44 E A -0.4782
45 T A -0.4226
46 H A -0.3867
47 W A 0.3390
48 E A -1.4133
49 P A -1.7913
50 G A 0.0000
51 Q A -1.9267
52 Y A 0.0000
53 T A 0.0000
54 C A 0.0000
55 I A 0.0000
56 C A 0.0000
57 C A -0.8799
58 D A -1.7503
59 A A -0.7265
60 V A -0.5132
61 L A 0.0000
62 F A 0.0000
63 D A -1.0123
64 A A -0.9609
65 T A -0.3057
66 T A 0.0000
67 K A 0.0000
68 F A -0.4943
69 D A -1.6395
70 A A -1.1575
71 G A -0.6595
72 C A -0.0422
73 G A 0.0000
74 W A -0.1958
75 P A 0.0000
76 S A 0.0000
77 F A 0.0000
78 Y A -0.7625
79 Q A -1.2405
80 A A -1.1092
81 A A -1.2540
82 N A -2.4033
83 E A -2.9881
84 N A -2.5304
85 A A 0.0000
86 I A -1.0479
87 A A -1.2664
88 Q A -1.0904
89 K A -1.3809
90 V A 0.5582
91 D A -0.5692
92 R A -1.3808
93 S A -1.1350
94 H A -1.3606
95 G A -0.8786
96 M A 0.1697
97 V A 1.1504
98 R A -0.0122
99 V A 0.2766
100 E A -0.4501
101 S A 0.0000
102 V A 0.0000
103 C A 0.0000
104 A A -1.1968
105 Q A -1.4719
106 C A -0.8600
107 G A -0.8012
108 A A 0.0000
109 H A 0.0000
110 L A 0.0000
111 G A 0.0000
112 H A -0.2561
113 V A 0.0000
114 F A -1.1458
115 E A -2.5013
116 D A -2.7880
117 G A -1.8337
118 P A -1.6786
119 E A -2.2629
120 P A -1.4456
121 T A -1.3789
122 G A -1.8703
123 L A -1.3653
124 R A -0.9096
125 Y A -0.2603
126 C A 0.0000
127 M A 0.0000
128 N A 0.0000
129 S A 0.0000
130 A A 0.0000
131 S A 0.0000
132 L A 0.0000
133 N A -1.1928
134 F A -1.8263
135 E A -3.4243
136 K A -3.6979
137 K A -3.2039
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 -0.6378 3.4458 View CSV PDB
4.5 -0.7257 3.4398 View CSV PDB
5.0 -0.8326 3.4306 View CSV PDB
5.5 -0.941 3.4225 View CSV PDB
6.0 -1.0328 3.4249 View CSV PDB
6.5 -1.093 3.4473 View CSV PDB
7.0 -1.1192 3.4918 View CSV PDB
7.5 -1.1224 3.5515 View CSV PDB
8.0 -1.1129 3.6188 View CSV PDB
8.5 -1.0924 3.689 View CSV PDB
9.0 -1.0584 3.7598 View CSV PDB