Project name: Human IL-2 Precursor

Status: done

Started: 2026-02-08 07:42:14
Chain sequence(s) A: APTSSSTKKTQLQLEHLLLDLQMVILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADEKTATIVEFLNRWITFCQSIISTLT
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode Yes
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]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:03:50)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:27:08)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:27:08)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:27:09)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:27:09)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:27:10)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:27:10)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:27:11)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:27:12)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:27:12)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:27:13)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:27:13)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:27:14)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:27:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:27:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:27:18)
Show buried residues
Minimal score value
-2.0871
Maximal score value
2.1238
Average score
-0.2997
Total score value
-40.4602
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 A A 0.0087
2 P A -0.2645
3 T A -0.1595
4 S A -0.2390
5 S A -0.1561
6 S A -0.3771
7 T A -0.3771
8 K A -2.0243
9 K A -1.8912
10 T A 0.0000
11 Q A -0.0699
12 L A 0.9800
13 Q A 0.0461
14 L A 0.0000
15 E A -0.8996
16 H A -1.0926
17 L A 0.0000
18 L A 0.8021
19 L A 1.5468
20 D A 0.1555
21 L A 0.0000
22 Q A -0.3501
23 M A 0.5518
24 V A 0.0000
25 I A 0.0000
26 L A 0.0874
27 N A -0.6236
28 G A 0.0000
29 I A 0.0000
30 N A -1.4224
31 N A -1.0864
32 Y A 0.0000
33 K A -1.9521
34 N A -1.6131
35 P A -0.8174
36 K A -1.6846
37 L A -0.1801
38 T A -0.3460
39 R A -1.6490
40 M A 0.0000
41 L A 0.8281
42 T A 0.4334
43 F A 1.4300
44 K A -1.3536
45 F A 0.0000
46 Y A 0.9522
47 M A 0.0000
48 P A 0.0000
49 K A -1.0991
50 K A -0.7835
51 A A -0.0836
52 T A 0.0000
53 E A -1.7885
54 L A -0.5187
55 K A -1.6691
56 H A 0.0000
57 L A 0.0000
58 Q A 0.0000
59 C A 0.0000
60 L A 0.0000
61 E A -0.4451
62 E A -0.4612
63 E A 0.0000
64 L A 0.0000
65 K A -1.5563
66 P A -0.3304
67 L A 0.0000
68 E A -1.0333
69 E A -2.0755
70 V A 0.0000
71 L A 0.0000
72 N A -1.4490
73 L A 0.0031
74 A A 0.0595
75 Q A -0.3365
76 S A 0.0000
77 K A -1.1152
78 N A -0.6576
79 F A 0.0000
80 H A -0.7347
81 L A 0.7832
82 R A -1.5932
83 P A 0.0000
84 R A -2.0871
85 D A -1.7064
86 L A -0.0347
87 I A 0.0000
88 S A -0.2123
89 N A -0.5875
90 I A 0.0000
91 N A 0.0435
92 V A 1.6954
93 I A 0.0000
94 V A 0.0000
95 L A 0.4475
96 E A -1.7288
97 L A 0.0000
98 K A 0.0000
99 G A -0.4510
100 S A -0.5783
101 E A -1.7897
102 T A -0.4082
103 T A 0.2854
104 F A 2.1238
105 M A 1.4461
106 C A 0.0184
107 E A -1.5410
108 Y A 0.9834
109 A A 0.2446
110 D A -0.6515
111 E A -2.0082
112 K A -1.0433
113 T A -0.2028
114 A A 0.0000
115 T A -0.2126
116 I A 0.0000
117 V A 0.2118
118 E A -0.9135
119 F A 0.0000
120 L A 0.0000
121 N A -0.5718
122 R A -0.2939
123 W A 0.0000
124 I A 0.2265
125 T A -0.1421
126 F A 0.0000
127 C A 0.0000
128 Q A -1.1853
129 S A -0.3645
130 I A 0.0000
131 I A 0.2341
132 S A -0.1639
133 T A -0.0613
134 L A 0.2320
135 T A -0.0211
Download PDB file
View in 3Dmol

CABS-flex predictions of flexibility of input structure

In dynamic mode, A4D analysis is performed on the set of models reflecting fluctuations of the input structure (predicted by CABS-flex method, models are numbered from 0 to 11) and the input model. Their A4D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A4D score, -0.2997 in this case) with the input model (the most aggregation prone model in blue, input in red) and RMSF plot which shows the extent of residue fluctuations in Angstroms (predicted by CABS-flex).

Model
Average A4D Score
model_2 -0.2997 View CSV PDB
model_0 -0.3197 View CSV PDB
model_4 -0.3287 View CSV PDB
model_9 -0.334 View CSV PDB
model_11 -0.3352 View CSV PDB
model_1 -0.3412 View CSV PDB
CABS_average -0.343 View CSV PDB
model_10 -0.3444 View CSV PDB
model_6 -0.3511 View CSV PDB
model_5 -0.3552 View CSV PDB
model_7 -0.3644 View CSV PDB
model_8 -0.3694 View CSV PDB
model_3 -0.3734 View CSV PDB
input -0.4065 View CSV PDB