Project name: e732e0146fc340a

Status: done

Started: 2026-03-17 04:22:17
Chain sequence(s) A: EVQLLESGGGVVQPGESLRLSCEVSGHTHTNYCMGWFRQAPGKGLEGVAAIDTDGSTTYADSVKGRFTISKDNAKNTLYLQMNSLKPEDTALYYCMAEDFRDEYAPEPRLSSGGYCSIGYGMDYWGKGTLVTVSSA
input PDB
Selected Chain(s) A
Distance of aggregation 10 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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       CABS:     Running CABS flex simulation                                                (00:02:17)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:34:02)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:34:03)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:34:03)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:34:04)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:34:05)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:34:06)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:34:07)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:34:07)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:34:08)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:34:09)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:34:10)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:34:10)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:34:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:34:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:34:18)
Show buried residues
Minimal score value
-2.781
Maximal score value
1.5726
Average score
-0.5446
Total score value
-74.0702
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 E A -2.2963
2 V A -1.5445
3 Q A -1.6059
4 L A 0.0000
5 L A -0.4570
6 E A -0.6252
7 S A -0.7240
8 G A -0.1890
9 G A -0.1860
10 G A 0.6562
11 V A 1.5726
12 V A 0.0999
13 Q A -0.9358
14 P A -0.8072
15 G A -0.8882
16 E A 0.0000
17 S A -0.6560
18 L A 0.0000
19 R A -1.6605
20 L A 0.0000
21 S A -0.8211
22 C A 0.0000
23 E A -2.3170
24 V A 0.0000
25 S A -1.6105
26 G A -1.2367
27 H A -1.0761
28 T A -0.8530
29 H A 0.0000
30 T A -0.6610
31 N A -0.2417
32 Y A 0.0000
33 C A -0.3756
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -0.3955
40 A A 0.0000
41 P A -0.6883
42 G A -1.0019
43 K A -1.2734
44 G A -0.5133
45 L A 0.4815
46 E A -0.4518
47 G A -0.0583
48 V A 0.0000
49 A A 0.0000
50 A A 0.0000
51 I A 0.0000
52 D A -1.1987
53 T A -1.6848
54 D A -2.2305
55 G A -1.5602
56 S A -0.8589
57 T A -0.4117
58 T A 0.0579
59 Y A 0.1659
60 A A 0.1085
61 D A -0.4013
62 S A -0.8282
63 V A -1.0475
64 K A -2.2454
65 G A -2.1631
66 R A -2.6096
67 F A 0.0000
68 T A -0.3681
69 I A -0.0542
70 S A -0.7056
71 K A -1.8141
72 D A -2.5969
73 N A -2.4772
74 A A -1.8160
75 K A -2.7810
76 N A -2.4901
77 T A -2.0542
78 L A 0.0000
79 Y A -0.6401
80 L A 0.0000
81 Q A -1.1935
82 M A 0.0000
83 N A -1.6552
84 S A 0.0000
85 L A -0.4304
86 K A -0.8750
87 P A -0.7199
88 E A -0.7866
89 D A 0.0000
90 T A 0.0447
91 A A 0.0000
92 L A 0.8366
93 Y A 0.0000
94 Y A 0.2618
95 C A 0.0000
96 M A 0.0000
97 A A 0.0000
98 E A 0.0000
99 D A 0.0000
100 F A 0.6834
101 R A -1.3694
102 D A -2.4155
103 E A -2.3288
104 Y A -1.0241
105 A A -0.6129
106 P A -0.9828
107 E A -1.1112
108 P A 0.0000
109 R A -1.2694
110 L A 0.6221
111 S A -0.1222
112 S A -0.3013
113 G A -0.5209
114 G A -0.6694
115 Y A 0.0657
116 C A -0.1261
117 S A 0.0000
118 I A 0.0000
119 G A 0.4081
120 Y A 0.7572
121 G A -0.5575
122 M A 0.0000
123 D A -1.7913
124 Y A 0.0000
125 W A 0.2781
126 G A 0.0000
127 K A -0.2827
128 G A -0.2589
129 T A 0.0000
130 L A 1.5573
131 V A 0.0000
132 T A 0.8489
133 V A 0.3117
134 S A -0.2699
135 S A -0.5862
136 A A -0.4390
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, -0.5446 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_5 -0.5446 View CSV PDB
model_1 -0.5568 View CSV PDB
model_2 -0.5578 View CSV PDB
model_9 -0.5713 View CSV PDB
model_10 -0.588 View CSV PDB
model_6 -0.6154 View CSV PDB
CABS_average -0.6215 View CSV PDB
model_3 -0.6219 View CSV PDB
model_7 -0.6322 View CSV PDB
model_4 -0.6673 View CSV PDB
model_0 -0.7 View CSV PDB
model_11 -0.7003 View CSV PDB
model_8 -0.702 View CSV PDB
input -0.7681 View CSV PDB