Project name: f80e5f4b0ce0769

Status: done

Started: 2026-03-06 11:14:06
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGRTFSSYAMSWFRQAPGKEREFVSAISRSAGTTYYADSVKGRFTISRDNSKNMLYLQMNSLRPEDTAVYYCAAATLQSTVVLSTHNYDYWGQGTQVTVSS
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       CABS:     Running CABS flex simulation                                                (00:01:44)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:29:13)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:29:14)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:29:14)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:29:15)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:29:16)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:29:16)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:29:17)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:29:18)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:29:18)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:29:19)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:29:20)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:29:21)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:29:21)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:29:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:29:28)
Show buried residues
Minimal score value
-2.3652
Maximal score value
1.7836
Average score
-0.2571
Total score value
-32.1315
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 -1.4816
2 V A 1.4145
3 Q A 0.0000
4 L A 0.0000
5 V A 1.7230
6 E A 0.0435
7 S A -0.2621
8 G A 0.0000
9 G A -0.4751
10 G A 0.1580
11 L A 1.5391
12 V A 0.0000
13 Q A -1.2245
14 P A -0.5398
15 G A -0.6231
16 G A -0.5787
17 S A -0.3043
18 L A 0.0000
19 R A -1.9435
20 L A 0.0000
21 S A 0.0089
22 C A 0.0000
23 A A 0.0574
24 A A 0.0000
25 S A -0.2999
26 G A -0.8494
27 R A -1.9055
28 T A -0.3612
29 F A 0.0000
30 S A -0.1227
31 S A -0.3017
32 Y A 0.0000
33 A A 0.0000
34 M A 0.0000
35 S A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -0.3479
40 A A 0.0000
41 P A -0.2881
42 G A -0.8240
43 K A -2.1315
44 E A -2.3652
45 R A -1.7112
46 E A -0.6961
47 F A 1.7836
48 V A 0.0000
49 S A 0.0000
50 A A 0.0000
51 I A 0.0000
52 S A 0.0000
53 R A -0.6498
54 S A -0.2002
55 A A -0.1705
56 G A -0.4654
57 T A -0.1125
58 T A 0.1143
59 Y A 1.2390
60 Y A 1.5158
61 A A -0.0656
62 D A -1.9912
63 S A -0.4182
64 V A 0.0000
65 K A -2.1814
66 G A -0.8345
67 R A -2.1841
68 F A 0.0000
69 T A -0.0505
70 I A 0.3184
71 S A -0.1198
72 R A -0.8993
73 D A -0.4268
74 N A -0.7332
75 S A -0.6314
76 K A -1.9195
77 N A -0.9520
78 M A 0.1616
79 L A 0.0000
80 Y A 0.3299
81 L A 0.0000
82 Q A -1.0678
83 M A 0.0000
84 N A -0.9672
85 S A -0.2456
86 L A 0.0000
87 R A -0.5513
88 P A -0.4227
89 E A -0.6465
90 D A -1.8319
91 T A -0.3626
92 A A 0.0000
93 V A 0.0000
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 A A 0.0000
100 T A 0.0284
101 L A -0.0317
102 Q A -1.1859
103 S A -0.3090
104 T A 0.1232
105 V A 1.1749
106 V A 1.0774
107 L A 0.6672
108 S A 0.0598
109 T A -0.1516
110 H A -0.9801
111 N A -1.2653
112 Y A 0.4238
113 D A -0.1637
114 Y A 0.3303
115 W A 0.9252
116 G A 0.0000
117 Q A -1.2302
118 G A -0.3986
119 T A 0.0000
120 Q A -0.8235
121 V A 0.0000
122 T A 0.0165
123 V A 0.2243
124 S A -0.0819
125 S A -0.2294
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, -0.2571 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 -0.2571 View CSV PDB
model_10 -0.2709 View CSV PDB
model_2 -0.2759 View CSV PDB
model_11 -0.2779 View CSV PDB
model_6 -0.2807 View CSV PDB
model_0 -0.2826 View CSV PDB
model_9 -0.2888 View CSV PDB
model_3 -0.293 View CSV PDB
CABS_average -0.2943 View CSV PDB
model_1 -0.3103 View CSV PDB
model_8 -0.3181 View CSV PDB
model_7 -0.3255 View CSV PDB
input -0.3377 View CSV PDB
model_5 -0.3514 View CSV PDB