Project name: 79f4c6bcb21dfc6

Status: done

Started: 2026-03-06 11:12:21
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGRTFSSYAMSWFRQAPGKEREFVSAISRSAGTTYYADSVKGRFTISRDNSKNMLYLQMNSLRPEDTAVYYCAAATLQSTVVLSTHNYDYWGQGTQVTVSS
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
pH calculations No
alphaCutter usage Used: no changes made
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]       PDB:      Running AlphaCutter                                                         (00:00:02)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:37)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:37)
[INFO]       CABS:     Running CABS flex simulation                                                (00:02:16)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:30:09)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:30:10)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:30:11)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:30:12)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:30:12)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:30:13)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:30:14)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:30:14)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:30:15)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:30:16)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:30:16)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:30:17)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:30:17)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:30:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:30:24)
Show buried residues
Minimal score value
-2.4935
Maximal score value
1.7595
Average score
-0.2001
Total score value
-25.0068
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 -1.8199
2 V A 0.0000
3 Q A -1.1983
4 L A 0.0000
5 V A 1.2459
6 E A 0.0000
7 S A -0.2718
8 G A -0.4359
9 G A -0.5248
10 G A 0.0000
11 L A 1.5442
12 V A 0.0000
13 Q A -1.2479
14 P A -0.5487
15 G A -0.3373
16 G A -0.3662
17 S A -0.3163
18 L A 0.0000
19 R A -1.8966
20 L A 0.0000
21 S A -0.0285
22 C A 0.0000
23 A A 0.1810
24 A A 0.0000
25 S A -0.3003
26 G A -0.6302
27 R A -0.7468
28 T A -0.2235
29 F A 0.0000
30 S A -0.0912
31 S A -0.1315
32 Y A 0.2146
33 A A 0.0000
34 M A 0.0000
35 S A 0.0000
36 W A 0.0000
37 F A 0.4002
38 R A 0.0000
39 Q A -0.5485
40 A A 0.0000
41 P A -0.3124
42 G A -0.8327
43 K A -2.1349
44 E A -2.4935
45 R A -2.2500
46 E A -0.5266
47 F A 0.7131
48 V A 0.0000
49 S A 0.0000
50 A A 0.0000
51 I A 0.1928
52 S A 0.0000
53 R A -1.8836
54 S A -0.5551
55 A A 0.0000
56 G A -0.4677
57 T A -0.1098
58 T A 0.0823
59 Y A 0.8656
60 Y A 1.1328
61 A A 0.0000
62 D A -1.8182
63 S A -0.4359
64 V A 0.2726
65 K A 0.0000
66 G A -0.4145
67 R A 0.0000
68 F A 0.5770
69 T A 0.0810
70 I A 0.0000
71 S A -0.1016
72 R A 0.0000
73 D A 0.0000
74 N A -1.4918
75 S A -0.7605
76 K A -1.9999
77 N A -0.8059
78 M A 0.1713
79 L A 0.0000
80 Y A 0.5146
81 L A 0.0000
82 Q A -0.6561
83 M A 0.0000
84 N A -0.4315
85 S A -0.2199
86 L A 0.3485
87 R A 0.0000
88 P A -0.2445
89 E A 0.0000
90 D A -1.7929
91 T A -0.3697
92 A A 0.0000
93 V A 0.1970
94 Y A 0.0000
95 Y A 0.1867
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 A A 0.0000
100 T A 0.3085
101 L A 1.4775
102 Q A -0.0856
103 S A -0.2088
104 T A 0.2368
105 V A 1.7595
106 V A 0.0000
107 L A 0.7347
108 S A 0.0000
109 T A -0.2551
110 H A -1.0895
111 N A -0.3912
112 Y A 0.8870
113 D A -1.4682
114 Y A 0.2360
115 W A 1.1432
116 G A -0.3045
117 Q A -0.4304
118 G A -0.2212
119 T A 0.0000
120 Q A -1.1416
121 V A 0.0000
122 T A 0.1629
123 V A 0.0000
124 S A -0.2300
125 S A -0.2746
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, -0.2001 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_8 -0.2001 View CSV PDB
model_4 -0.2032 View CSV PDB
model_2 -0.2296 View CSV PDB
model_11 -0.2314 View CSV PDB
model_7 -0.2381 View CSV PDB
model_6 -0.2411 View CSV PDB
model_9 -0.2415 View CSV PDB
CABS_average -0.2439 View CSV PDB
model_10 -0.2447 View CSV PDB
model_1 -0.2569 View CSV PDB
model_5 -0.2674 View CSV PDB
model_0 -0.2758 View CSV PDB
model_3 -0.2974 View CSV PDB
input -0.3377 View CSV PDB