Project name: without_spacer

Status: done

Started: 2026-06-26 13:16:42
Chain sequence(s) A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKRFVNQLGSLVEALYLVGERGFFYTDKTRDADDRGIVEQTSISLYQLENYN
input PDB
Selected Chain(s) A
Distance of aggregation 5 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                                          (00:01:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/930fb3a519398a2/tmp/folded.pdb                (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:12)
Show buried residues
Minimal score value
-2.2398
Maximal score value
2.2609
Average score
-0.1315
Total score value
-17.6226
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 0.0000
2 R A -1.7927
3 F A 0.0000
4 P A -0.1495
5 S A 0.1426
6 I A 2.1861
7 F A 1.5041
8 T A 0.1387
9 A A 0.0000
10 V A 1.8422
11 L A 0.4585
12 F A 0.0000
13 A A 0.0000
14 A A -0.0055
15 S A 0.0000
16 S A -0.1963
17 A A 0.3081
18 L A 1.5525
19 A A 0.2918
20 A A 0.0097
21 P A 0.0000
22 V A 1.3451
23 N A -0.1846
24 T A 0.0000
25 T A -0.0115
26 T A -0.3427
27 E A -1.8840
28 D A -0.9970
29 E A -1.8982
30 T A -0.3959
31 A A -0.2634
32 Q A -0.8598
33 I A 1.7672
34 P A 0.0976
35 A A -0.3723
36 E A -1.8143
37 A A -0.1999
38 V A 0.7708
39 I A 1.1014
40 G A 0.3570
41 Y A 1.2836
42 S A 0.0527
43 D A -0.3158
44 L A 1.1832
45 E A -1.3037
46 G A -1.0760
47 D A -1.5246
48 F A 1.6167
49 D A 0.0000
50 V A 0.3885
51 A A 0.0000
52 V A 0.0000
53 L A 0.1632
54 P A -0.0874
55 F A 0.2016
56 S A -0.5191
57 N A -0.8631
58 S A -0.3723
59 T A -0.1509
60 N A -0.4648
61 N A -1.3610
62 G A -0.1722
63 L A 0.6619
64 L A 0.5394
65 F A 0.9046
66 I A 0.3848
67 N A -0.2824
68 T A 0.0000
69 T A 0.3566
70 I A 2.0107
71 A A 0.3863
72 S A 0.0000
73 I A 1.3820
74 A A 0.2776
75 A A 0.0000
76 K A -1.0642
77 E A -2.2398
78 E A -1.8668
79 G A -0.6156
80 V A 0.4570
81 S A 0.1488
82 L A 0.5668
83 E A -1.8459
84 K A -1.4443
85 R A -0.2929
86 F A 0.5201
87 V A 1.5942
88 N A -1.1903
89 Q A -1.4410
91 L A 1.5730
93 G A -0.5038
94 S A -0.2949
96 L A 0.4856
97 V A 0.4528
98 E A -0.2002
99 A A 0.0000
100 L A 0.0000
101 Y A 0.9549
102 L A 0.7463
103 V A 0.4383
105 G A -0.8087
106 E A -2.2367
107 R A -2.2225
108 G A -0.5442
109 F A 0.6226
110 F A 2.2609
111 Y A 1.6590
112 T A -0.0890
113 D A -2.1048
114 K A -2.0315
115 T A -0.6573
116 R A -2.1687
117 D A -2.1188
118 A A -0.6288
119 D A -2.1038
120 D A -2.1488
121 R A -0.6481
122 G A -0.3155
123 I A 1.0926
124 V A 0.2784
125 E A -1.9608
126 Q A -1.5191
129 T A -0.1068
130 S A 0.1262
131 I A 1.9766
133 S A -0.1156
134 L A 0.6925
135 Y A 1.3580
136 Q A -0.0033
137 L A 0.0000
138 E A -1.8956
139 N A -0.8287
140 Y A 0.0480
142 N A -1.2243
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 0.1493 4.6291 View CSV PDB
4.5 0.1026 4.6291 View CSV PDB
5.0 0.0438 4.6291 View CSV PDB
5.5 -0.0193 4.6291 View CSV PDB
6.0 -0.0789 4.6291 View CSV PDB
6.5 -0.1276 4.6291 View CSV PDB
7.0 -0.1617 4.629 View CSV PDB
7.5 -0.1835 4.629 View CSV PDB
8.0 -0.1975 4.6289 View CSV PDB
8.5 -0.2055 4.6287 View CSV PDB
9.0 -0.207 4.6279 View CSV PDB