Project name: 1347

Status: done

Started: 2025-12-11 12:07:04
Chain sequence(s) H: EVQLLESGGGSVQPGGSLRLSCAASGVTYSHYWLGWFRQAPGKEREGVAAIYTNDGTTYYGDSVKGRFTISRDNSKNTLYLQMSSLRPEDTAVYYCALRGNDGSWFSPLQPYHYNYWGQGTQVTVSS
input PDB
Selected Chain(s) H
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 H 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                                                (00:01:16)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:34:03)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:34:04)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:34:05)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:34:05)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:34:06)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:34:07)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:34:07)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:34:08)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:34:09)
[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                                          (00:34:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:34:16)
Show buried residues
Minimal score value
-3.2656
Maximal score value
1.7444
Average score
-0.524
Total score value
-66.5493
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 H -2.2302
2 V H -1.1882
3 Q H -1.1495
4 L H 0.0000
5 L H 0.5291
6 E H 0.0000
7 S H -0.6940
8 G H -1.0375
9 G H -1.1397
11 G H -1.0046
12 S H -1.0113
13 V H 0.0000
14 Q H -1.6942
15 P H -1.2183
16 G H -1.0520
17 G H -1.2030
18 S H -1.1766
19 L H 0.0000
20 R H -2.0738
21 L H 0.0000
22 S H -0.4123
23 C H 0.0000
24 A H -0.2855
25 A H 0.0000
26 S H -1.0189
27 G H -1.1348
28 V H 0.0000
29 T H -1.0557
30 Y H 0.0000
35 S H -1.3049
36 H H -2.0050
37 Y H 0.0000
38 W H 0.0000
39 L H 0.0000
40 G H 0.0000
41 W H 0.0000
42 F H 0.3625
43 R H 0.0000
44 Q H 0.0000
45 A H -1.3102
46 P H -1.8112
47 G H -2.3153
48 K H -2.6225
49 E H -3.2656
50 R H -3.0069
51 E H 0.0000
52 G H -0.8186
53 V H 0.0000
54 A H 0.0000
55 A H 0.0000
56 I H 0.0000
57 Y H -0.4499
58 T H -1.9310
59 N H -2.5056
62 D H -2.5619
63 G H -1.7440
64 T H -0.5876
65 T H 0.5486
66 Y H 1.7065
67 Y H 1.5472
68 G H 0.3180
69 D H -0.3290
70 S H -0.1025
71 V H 1.4114
72 K H 0.0000
74 G H 0.1910
75 R H 0.0395
76 F H 0.0000
77 T H 0.4315
78 I H 0.3917
79 S H -0.7111
80 R H -2.2290
81 D H -2.3924
82 N H -2.3557
83 S H -1.9390
84 K H -2.6859
85 N H -2.1538
86 T H -1.2590
87 L H 0.0000
88 Y H -0.3439
89 L H 0.0000
90 Q H -0.8943
91 M H 0.0000
92 S H -0.8280
93 S H -0.6248
94 L H -0.0124
95 R H -0.7692
96 P H -0.7294
97 E H -1.7240
98 D H -2.2042
99 T H -1.3144
100 A H 0.0000
101 V H -0.0955
102 Y H 0.0000
103 Y H 0.6781
104 C H 0.0000
105 A H 0.0000
106 L H 0.0000
107 R H 0.0000
108 G H 0.0000
109 N H -2.3924
110 D H -1.7832
111 G H -1.2315
111A S H 0.1509
111B W H 1.3246
111C F H 1.7444
112D S H 0.8503
112C P H 0.4686
112B L H 0.0000
112A Q H 0.0000
112 P H 0.0577
113 Y H 1.0759
114 H H 0.9060
115 Y H 1.4031
116 N H 1.0492
117 Y H 0.8050
118 W H 1.2301
119 G H 0.1451
120 Q H -0.8769
121 G H -0.4657
122 T H 0.0000
123 Q H -0.6986
124 V H 0.0000
125 T H -0.9618
126 V H 0.0000
127 S H -1.0721
128 S H -0.7153
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, -0.524 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 -0.524 View CSV PDB
model_5 -0.5629 View CSV PDB
model_1 -0.6033 View CSV PDB
model_6 -0.6135 View CSV PDB
model_0 -0.6317 View CSV PDB
model_3 -0.6516 View CSV PDB
model_9 -0.6518 View CSV PDB
CABS_average -0.6796 View CSV PDB
model_2 -0.6896 View CSV PDB
model_8 -0.7352 View CSV PDB
model_10 -0.7405 View CSV PDB
input -0.7565 View CSV PDB
model_7 -0.8335 View CSV PDB
model_11 -0.9171 View CSV PDB