Project name: AAR_RADAR

Status: done

Started: 2026-06-26 13:22:14
Chain sequence(s) A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKRAARFVNQLGSLVEALYLVGERGFFYTDKTRDADDRGIVEQTSISLYQLENYN
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                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/292cec56dc58006/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:12)
Show buried residues
Minimal score value
-2.4627
Maximal score value
2.1065
Average score
-0.297
Total score value
-40.69
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 0.7160
2 R A -1.5535
3 F A 0.1970
4 P A 0.0208
5 S A -0.1771
6 I A 0.3831
7 F A 1.0067
8 T A 0.1152
9 A A 0.0299
10 V A 0.0000
11 L A 1.4528
12 F A 0.6636
13 A A 0.1133
14 A A 0.0687
15 S A 0.0000
16 S A -0.1008
17 A A 0.0867
18 L A 0.2982
19 A A 0.1206
20 A A 0.0233
21 P A -0.0525
22 V A 0.7819
23 N A -1.0808
24 T A -0.4651
25 T A -0.2600
26 T A -0.3722
27 E A -2.1617
28 D A -2.4627
29 E A -2.1528
30 T A -0.3603
31 A A -0.1183
32 Q A -0.3858
33 I A 1.8585
34 P A 0.2908
35 A A -0.2706
36 E A -1.8081
37 A A -0.1360
38 V A 1.3536
39 I A 0.0000
40 G A 0.0904
41 Y A 0.1959
42 S A -0.0830
43 D A -0.4982
44 L A -0.1754
45 E A -1.8677
46 G A -1.0003
47 D A -0.8597
48 F A 1.5014
49 D A -1.0107
50 V A -0.0330
51 A A 0.0000
52 V A 0.0000
53 L A 0.0000
54 P A -0.1105
55 F A 0.1584
56 S A -0.3695
57 N A -0.6282
58 S A -0.3259
59 T A -0.3392
60 N A -1.5081
61 N A -1.5360
62 G A -0.2470
63 L A 0.6512
64 L A 0.0000
65 F A 0.5647
66 I A 0.0000
67 N A -0.4135
68 T A -0.0994
69 T A -0.0044
70 I A 0.2408
71 A A 0.0000
72 S A -0.0503
73 I A 0.0000
74 A A 0.0074
75 A A 0.0000
76 K A -0.4995
77 E A -1.2106
78 E A -2.0528
79 G A -0.6636
80 V A 0.6041
81 S A 0.0115
82 L A -0.1669
83 E A -2.0902
84 K A -2.0573
85 R A -0.5098
86 A A 0.0000
87 A A -0.4162
88 R A -1.3936
89 F A -0.0545
90 V A 0.0000
91 N A -1.4873
92 Q A -1.4260
94 L A 1.5477
96 G A -0.5033
97 S A -0.2933
99 L A 0.3008
100 V A 0.0000
101 E A -1.8185
102 A A -0.2759
103 L A 0.0000
104 Y A 0.6652
105 L A 0.3586
106 V A 0.3012
108 G A -0.6100
109 E A -2.0956
110 R A -1.5338
111 G A -0.2335
112 F A 1.1018
113 F A 2.1065
114 Y A 0.0000
115 T A -0.0857
116 D A -0.5479
117 K A -1.7456
118 T A -0.5114
119 R A -1.6480
120 D A -1.9780
121 A A -0.4339
122 D A -1.1940
123 D A -2.1233
124 R A -0.5995
125 G A -0.3345
126 I A 0.5735
127 V A 0.0000
128 E A -1.5043
129 Q A -0.9587
132 T A -0.1087
133 S A 0.1305
134 I A 1.9749
136 S A -0.1617
137 L A 0.4379
138 Y A 1.2948
139 Q A -0.1234
140 L A 0.0000
141 E A -1.8402
142 N A -1.5594
143 Y A 0.0000
145 N A -1.1612
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 0.0134 4.554 View CSV PDB
4.5 -0.031 4.554 View CSV PDB
5.0 -0.0885 4.554 View CSV PDB
5.5 -0.1508 4.554 View CSV PDB
6.0 -0.2094 4.554 View CSV PDB
6.5 -0.2569 4.554 View CSV PDB
7.0 -0.2897 4.554 View CSV PDB
7.5 -0.3107 4.554 View CSV PDB
8.0 -0.3246 4.554 View CSV PDB
8.5 -0.3338 4.554 View CSV PDB
9.0 -0.3374 4.554 View CSV PDB