Project name: dbf38b0fe92c9a8

Status: done

Started: 2026-07-20 08:55:14
Chain sequence(s) A: QCIQPGTGYNNGYFYSYWNDGHGGVTYCNGPGGQFSVNWSNSGNFVGGKGWQPGTKNKVINFSGSYNPNGNSYLSVYGWSRNPLIEYYIVENFGTYNPSTGATKLGEVTSDGSVYDIYRTQRVNQPSIIGTATFYQYWSVRRNHRSSGSVNTANHFNAWAQQGLTLGTMDYQIVAVEGYFSSGSASITVS
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:53)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:23:44)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:23:45)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:23:45)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:23:46)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:23:46)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:23:47)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:23:48)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:23:48)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:23:49)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:23:49)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:23:50)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:23:50)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:23:51)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:23:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:23:55)
Show buried residues
Minimal score value
-2.6065
Maximal score value
1.732
Average score
-0.4405
Total score value
-83.6906
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 Q A -0.7056
2 C A 0.4184
3 I A 1.3056
4 Q A 0.4031
5 P A 0.2991
6 G A 0.6067
7 T A 0.5514
8 G A 0.7635
9 Y A 0.9022
10 N A -0.3263
11 N A -1.2823
12 G A -0.8532
13 Y A 0.0000
14 F A 0.6162
15 Y A 0.5713
16 S A 0.8117
17 Y A 0.0000
18 W A 0.8200
19 N A -0.7795
20 D A -2.1960
21 G A -2.0661
22 H A -2.1480
23 G A -1.2680
24 G A -1.2380
25 V A -0.3309
26 T A -0.1548
27 Y A 0.0000
28 C A -0.0044
29 N A -0.2412
30 G A 0.0000
31 P A -0.9045
32 G A -0.8157
33 G A -0.7916
34 Q A -0.7149
35 F A 0.0000
36 S A -0.3648
37 V A 0.0000
38 N A -1.4138
39 W A 0.0000
40 S A -0.5209
41 N A -0.5960
42 S A -0.3217
43 G A -0.6547
44 N A 0.0000
45 F A 0.0000
46 V A 0.4103
47 G A 0.0000
48 G A 0.0000
49 K A 0.0000
50 G A 0.0000
51 W A -0.1054
52 Q A -1.1749
53 P A -1.3611
54 G A -1.5900
55 T A -1.8615
56 K A -2.5876
57 N A 0.0000
58 K A -2.1956
59 V A -0.2684
60 I A 0.0000
61 N A -1.0241
62 F A 0.0000
63 S A -0.6471
64 G A -0.3539
65 S A -0.1393
66 Y A 0.3226
67 N A -1.3387
68 P A -0.9626
69 N A -1.5982
70 G A -0.8800
71 N A 0.0000
72 S A 0.0000
73 Y A 0.0000
74 L A 0.0000
75 S A 0.0000
76 V A 0.0000
77 Y A 0.0000
78 G A 0.0000
79 W A 0.0033
80 S A 0.0000
81 R A -2.0663
82 N A -1.2599
83 P A -0.7750
84 L A -0.2100
85 I A 0.0000
86 E A 0.0000
87 Y A 0.0000
88 Y A 0.2752
89 I A 0.0000
90 V A 0.0000
91 E A 0.0000
92 N A 0.0000
93 F A 1.1905
94 G A 0.0249
95 T A 0.0954
96 Y A 0.1591
97 N A -1.0859
98 P A -0.7738
99 S A -0.5120
100 T A -0.4053
101 G A -0.3123
102 A A -0.6764
103 T A -0.9885
104 K A -1.8384
105 L A -1.1114
106 G A -1.8129
107 E A -1.9703
108 V A 0.0000
109 T A -0.3677
110 S A -0.4892
111 D A -0.9371
112 G A -0.6739
113 S A 0.0741
114 V A 1.0717
115 Y A 0.1194
116 D A -1.4378
117 I A 0.0000
118 Y A -0.9883
119 R A -1.0362
120 T A 0.0000
121 Q A -0.6004
122 R A 0.0000
123 V A 0.6264
124 N A -0.6626
125 Q A -0.5022
126 P A -0.2979
127 S A -0.0765
128 I A 0.6827
129 I A 1.7320
130 G A 0.2298
131 T A 0.1752
132 A A -0.0119
133 T A -0.1239
134 F A 0.0000
135 Y A 0.0000
136 Q A 0.0000
137 Y A 0.0000
138 W A -0.0396
139 S A 0.0000
140 V A 0.0000
141 R A 0.0000
142 R A 0.0000
143 N A -1.8466
144 H A -2.2866
145 R A -2.6065
146 S A -1.1920
147 S A -1.0793
148 G A -1.1018
149 S A -0.7401
150 V A 0.0000
151 N A -1.3559
152 T A 0.0000
153 A A -1.8422
154 N A -2.1003
155 H A 0.0000
156 F A -1.3877
157 N A -2.1407
158 A A -1.8680
159 W A 0.0000
160 A A -1.4229
161 Q A -1.9609
162 Q A -1.8838
163 G A -1.4577
164 L A 0.0000
165 T A -0.4443
166 L A -0.4608
167 G A -1.1953
168 T A -1.3817
169 M A 0.0000
170 D A -1.6646
171 Y A -0.5167
172 Q A 0.0000
173 I A 0.3804
174 V A 0.0000
175 A A 0.0000
176 V A 0.0000
177 E A 0.0000
178 G A 0.0000
179 Y A 0.4469
180 F A 1.2120
181 S A 0.0510
182 S A -0.8602
183 G A -0.9611
184 S A -1.0646
185 A A 0.0000
186 S A -0.3624
187 I A 0.0000
188 T A -0.5992
189 V A 0.0000
190 S A -0.4339
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, -0.4405 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_1 -0.4405 View CSV PDB
model_11 -0.4415 View CSV PDB
model_3 -0.4448 View CSV PDB
model_7 -0.4493 View CSV PDB
model_0 -0.4759 View CSV PDB
model_10 -0.4766 View CSV PDB
CABS_average -0.479 View CSV PDB
model_5 -0.4821 View CSV PDB
input -0.4825 View CSV PDB
model_2 -0.4907 View CSV PDB
model_9 -0.4989 View CSV PDB
model_8 -0.5018 View CSV PDB
model_4 -0.5051 View CSV PDB
model_6 -0.5407 View CSV PDB