Project name: Fis180_1

Status: done

Started: 2026-01-06 04:34:02
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGMGSDNPFVVEVYNPDGTIEEVTVAEVVEEVLKRVIEEKEGEPLTGLFREVREELDDAIDREIVEIAKKMGNQTRAALMMGINRGTLRKKLKKYGMN
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:17:48)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:17:48)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:17:49)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:17:49)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:17:49)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:17:50)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:17:50)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:17:51)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:17:51)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:17:51)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:17:52)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:17:52)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:17:53)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:17:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:56)
Show buried residues
Minimal score value
-4.8486
Maximal score value
1.7914
Average score
-1.3129
Total score value
-152.2962
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 1.3008
2 G A 0.5606
3 S A -0.1563
4 S A -0.3774
5 H A 0.0000
6 H A -0.8793
7 H A -1.1529
8 H A -1.6948
9 H A -1.7628
10 H A -1.4254
11 S A -1.4535
12 S A -1.0149
13 G A -0.8046
14 E A -0.5779
15 N A 0.1280
16 L A 1.5616
17 Y A 1.5002
18 F A 1.7914
19 Q A -0.1380
20 G A -0.2741
21 M A -0.0860
22 G A -0.9928
23 S A -1.3005
24 D A -2.1293
25 N A -2.0275
26 P A -0.7501
27 F A 0.2182
28 V A 0.0853
29 V A 0.0000
30 E A 0.0986
31 V A 0.0000
32 Y A 0.7376
33 N A 0.0000
34 P A -1.0729
35 D A -1.9565
36 G A -1.1118
37 T A -0.4033
38 I A 0.4326
39 E A -0.4656
40 E A -0.8521
41 V A 0.0000
42 T A -0.5687
43 V A 0.1603
44 A A -0.7684
45 E A -1.7424
46 V A 0.0000
47 V A 0.0000
48 E A -1.6472
49 E A 0.0000
50 V A -0.8097
51 L A 0.0000
52 K A -2.4813
53 R A -2.8568
54 V A -1.9129
55 I A -2.8414
56 E A -4.2957
57 E A -4.3124
58 K A -4.4561
59 E A -3.9166
60 G A -2.9484
61 E A -1.9530
62 P A -0.1229
63 L A 1.0235
64 T A 0.4567
65 G A -0.5000
66 L A 0.0000
67 F A -0.3120
68 R A -2.8202
69 E A -3.5987
70 V A -3.1502
71 R A -4.2097
72 E A -4.8486
73 E A -4.1423
74 L A -2.6782
75 D A -3.4422
76 D A -3.3755
77 A A -2.1730
78 I A -1.4976
79 D A 0.0000
80 R A -2.7623
81 E A -2.4263
82 I A 0.0000
83 V A 0.0000
84 E A -3.2555
85 I A -2.1496
86 A A -2.5311
87 K A -3.0566
88 K A -2.7471
89 M A -1.5723
90 G A -1.7333
91 N A -2.1421
92 Q A -2.6286
93 T A -1.7155
94 R A -1.7690
95 A A 0.0000
96 A A 0.0000
97 L A 0.2523
98 M A 0.6723
99 M A -0.4580
100 G A -0.7312
101 I A -1.0072
102 N A -2.2658
103 R A -3.4824
104 G A -2.6846
105 T A -2.3635
106 L A 0.0000
107 R A -3.9126
108 K A -3.7447
109 K A 0.0000
110 L A -2.6289
111 K A -3.2736
112 K A -2.7422
113 Y A -1.0149
114 G A -1.2819
115 M A -0.6791
116 N A -1.2739
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, -1.3129 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_4 -1.3129 View CSV PDB
model_10 -1.3614 View CSV PDB
model_1 -1.3614 View CSV PDB
model_3 -1.3748 View CSV PDB
model_6 -1.3978 View CSV PDB
model_5 -1.4126 View CSV PDB
model_8 -1.4152 View CSV PDB
model_7 -1.4236 View CSV PDB
CABS_average -1.4238 View CSV PDB
model_11 -1.4258 View CSV PDB
model_0 -1.4314 View CSV PDB
input -1.4455 View CSV PDB
model_2 -1.5559 View CSV PDB
model_9 -1.6122 View CSV PDB