Project name: ac42222e95fc375

Status: done

Started: 2026-04-09 18:17:25
Chain sequence(s) H: EVQLLESGGGLVQPGGSLRLSCAASGFSFSGYAMSWVRQAPGKGLEWVSSISSSGGTTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAGPGYAKNYWGQGTLVTVSS
L: DIQMTQSPSSLSASVGDRVTITCRASQNIRTYLNWYQQKPGKAPKLLIYTASNLASGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSYSAPITFGGGTKVEIK
input PDB
Selected Chain(s) H,L
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       CABS:     Running CABS flex simulation                                                (00:01:10)
[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                                        (00:30:10)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:30:11)
[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                                         (00:30:13)
[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                                           (00:30:18)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:30:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:30:24)
Show buried residues
Minimal score value
-3.4306
Maximal score value
2.1237
Average score
-0.4204
Total score value
-93.7463
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 -1.7184
2 V H -0.9339
3 Q H -1.1254
4 L H 0.0000
5 L H 0.8398
6 E H 0.1078
7 S H -0.2382
8 G H -0.2230
9 G H 0.2604
11 G H 1.0265
12 L H 2.1237
13 V H 1.4931
14 Q H 0.0000
15 P H -0.2627
16 G H -0.5023
17 G H -0.3949
18 S H -1.0404
19 L H -0.8519
20 R H -1.8279
21 L H 0.0000
22 S H -0.4333
23 C H 0.0000
24 A H -0.3595
25 A H -0.9145
26 S H -0.6739
27 G H -1.1465
28 F H 0.0000
29 S H -1.2361
30 F H 0.0000
35 S H -0.8407
36 G H -0.4547
37 Y H 0.0073
38 A H 0.0987
39 M H 0.0000
40 S H 0.0000
41 W H 0.0000
42 V H 0.0000
43 R H 0.0000
44 Q H 0.0000
45 A H -0.4478
46 P H -0.5949
47 G H -1.0361
48 K H 0.0000
49 G H -0.6016
50 L H 0.0000
51 E H -0.7341
52 W H 0.0000
53 V H 0.0000
54 S H 0.0000
55 S H 0.0000
56 I H 0.0000
57 S H -0.5026
58 S H -1.0567
59 S H -0.6995
62 G H -0.9286
63 G H -0.7265
64 T H -0.1399
65 T H 0.4912
66 Y H 1.4523
67 Y H 1.4926
68 A H 0.3027
69 D H -0.0761
70 S H -0.3727
71 V H 0.3408
72 K H -0.8414
74 G H -0.5849
75 R H -0.3888
76 F H 0.0000
77 T H -0.2270
78 I H -0.0429
79 S H -1.0021
80 R H -2.4381
81 D H -3.4306
82 N H -2.9098
83 S H -2.3537
84 K H -2.9897
85 N H -2.6703
86 T H -1.7690
87 L H 0.0000
88 Y H -0.9096
89 L H 0.0000
90 Q H -1.1142
91 M H 0.0000
92 N H -1.2070
93 S H -0.0949
94 L H 0.3740
95 R H -0.6592
96 A H 0.0000
97 E H -1.7711
98 D H -1.1307
99 T H -0.4396
100 A H 0.0000
101 V H 0.0000
102 Y H 0.0000
103 Y H 0.0000
104 C H 0.0000
105 A H 0.0000
106 G H 0.0000
107 P H 0.0000
108 G H -0.0314
109 Y H 0.9141
114 A H 0.1765
115 K H -0.5831
116 N H 0.0000
117 Y H -0.2072
118 W H 0.0000
119 G H -0.6372
120 Q H -1.2224
121 G H -0.5604
122 T H 0.0000
123 L H 1.2345
124 V H 0.0000
125 T H 0.6683
126 V H 0.0000
127 S H -0.0460
128 S H -0.2162
1 D L -1.9207
2 I L 0.0000
3 Q L -2.0652
4 M L 0.0000
5 T L -0.8553
6 Q L -0.7509
7 S L -0.6233
8 P L -0.4249
9 S L -0.6283
10 S L -0.4593
11 L L -0.6105
12 S L -0.8552
13 A L 0.0000
14 S L -1.2813
15 V L -0.5051
16 G L -1.2493
17 D L -2.2607
18 R L -1.8024
19 V L 0.0000
20 T L -0.5285
21 I L 0.0000
22 T L -0.5726
23 C L 0.0000
24 R L -1.8358
25 A L 0.0000
26 S L -1.3530
27 Q L -1.5854
28 N L -0.9341
29 I L 0.5810
36 R L -0.6896
37 T L 0.0933
38 Y L 0.7733
39 L L 0.5188
40 N L 0.0000
41 W L 0.0000
42 Y L 0.0000
43 Q L 0.0000
44 Q L 0.0000
45 K L -1.9037
46 P L -1.2036
47 G L -1.2657
48 K L -1.6495
49 A L -1.1563
50 P L -0.8397
51 K L -0.9684
52 L L 0.0000
53 L L 0.0000
54 I L 0.0000
55 Y L 0.0000
56 T L 0.3476
57 A L 0.1245
65 S L -0.2134
66 N L -0.6679
67 L L 0.7327
68 A L 0.1323
69 S L -0.2400
70 G L -0.3756
71 V L -0.1213
72 P L -0.3457
74 S L -0.2279
75 R L 0.0000
76 F L 0.0000
77 S L -0.3617
78 G L -0.4271
79 S L -0.7837
80 G L -0.8778
83 S L -0.8398
84 G L -0.9742
85 T L -1.1610
86 D L -1.2319
87 F L -0.7197
88 T L -0.5268
89 L L 0.0000
90 T L -0.3623
91 I L 0.0000
92 S L -0.5992
93 S L -0.3387
94 L L 0.0000
95 Q L -0.8788
96 P L -1.0891
97 E L 0.0000
98 D L -1.9677
99 F L -0.4265
100 A L 0.0000
101 T L -0.6623
102 Y L 0.0000
103 Y L 0.0000
104 C L 0.0000
105 Q L 0.0000
106 Q L 0.0000
107 S L 0.3341
108 Y L -0.1692
109 S L -0.2467
114 A L 0.0000
115 P L 0.0000
116 I L 0.0000
117 T L 0.0000
118 F L -0.0415
119 G L 0.0000
120 G L -0.6512
121 G L -0.9835
122 T L 0.0000
123 K L -0.7547
124 V L 0.0000
125 E L -1.1066
126 I L 0.0000
127 K L -2.0626
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, -0.4204 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 -0.4204 View CSV PDB
model_11 -0.4721 View CSV PDB
model_5 -0.4824 View CSV PDB
model_6 -0.4933 View CSV PDB
model_10 -0.4988 View CSV PDB
model_4 -0.4994 View CSV PDB
model_0 -0.5041 View CSV PDB
model_3 -0.5123 View CSV PDB
CABS_average -0.5132 View CSV PDB
model_7 -0.5348 View CSV PDB
model_9 -0.5732 View CSV PDB
model_2 -0.578 View CSV PDB
input -0.5831 View CSV PDB
model_1 -0.5896 View CSV PDB