Project name: 72eab0a32e502f7

Status: done

Started: 2026-07-18 23:22:57
Chain sequence(s) A: SYNHLQGDVRWRKLFSFTKYFLKIEKNGKVSGTKKENCPYSILEITSVEIGVVAVKAINSNYYLAMNKKGKLYGSKEFNNDCKLKERIEENGYNTYASFNWQHNGRQMYVALNGKGAPRRGQKTRRKNTSAHFLPMVVH
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:02:56)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:21:53)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:21:54)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:21:54)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:21:55)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:21:55)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:21:55)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:21:56)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:21:56)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:21:57)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:21:57)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:21:58)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:21:58)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:21:58)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:22:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:22:01)
Show buried residues
Minimal score value
-3.6116
Maximal score value
1.9691
Average score
-0.8065
Total score value
-112.098
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
69 S A -0.6404
70 Y A -0.1129
71 N A -1.1397
72 H A -0.7004
73 L A -0.3733
74 Q A -1.3874
75 G A -1.3901
76 D A -1.9694
77 V A -0.6893
78 R A -0.7123
79 W A 0.7811
80 R A 0.6277
81 K A 0.0000
82 L A 0.0000
83 F A 0.5988
84 S A 0.0000
85 F A 1.5431
86 T A -0.1444
87 K A -2.1686
88 Y A 0.0000
89 F A -0.2095
90 L A 0.0000
91 K A 0.0000
92 I A 0.0000
93 E A -2.3964
94 K A -3.1941
95 N A -2.7695
96 G A -2.1374
97 K A -2.3819
98 V A 0.0000
99 S A -1.1381
100 G A 0.0000
101 T A 0.0000
102 K A -3.1076
103 K A -3.4251
104 E A -3.5538
105 N A -2.7285
106 C A -0.5066
107 P A -0.4506
108 Y A 0.0852
109 S A 0.0000
110 I A 1.0399
111 L A 0.0000
112 E A 0.1949
113 I A 0.0000
114 T A 0.0000
115 S A -0.7674
116 V A -0.2415
117 E A -0.8343
118 I A 1.0886
119 G A -0.0492
120 V A 0.0000
121 V A 0.0000
122 A A 0.0000
123 V A 0.0000
124 K A 0.0000
125 A A 0.0000
126 I A -0.0591
127 N A -1.0076
128 S A -1.4258
129 N A -1.8723
130 Y A 0.0000
131 Y A 0.0000
132 L A 0.0000
133 A A 0.0000
134 M A 0.0000
135 N A 0.0000
136 K A -1.7542
137 K A -3.2472
138 G A -2.8782
139 K A -2.4409
140 L A 0.0000
141 Y A -0.5631
142 G A -1.4564
143 S A 0.0000
144 K A -2.2862
145 E A -1.3024
146 F A 0.1787
147 N A -0.6808
148 N A -0.9746
149 D A -0.2516
150 C A 0.0000
151 K A -0.2197
152 L A 0.0000
153 K A -0.5092
154 E A -0.6114
155 R A -0.5333
156 I A 0.1082
157 E A -1.8840
158 E A -2.7152
159 N A -2.3436
160 G A -1.2101
161 Y A -0.2941
162 N A -0.3574
163 T A 0.0000
164 Y A 0.0000
165 A A 0.0000
166 S A 0.0000
167 F A 1.0583
168 N A 0.1106
169 W A -0.0663
170 Q A -1.5626
171 H A -2.8737
172 N A -2.5231
173 G A -2.5125
174 R A -3.4096
175 Q A -2.1269
176 M A 0.0000
177 Y A 0.0000
178 V A 0.0000
179 A A -1.3377
180 L A 0.0000
181 N A -1.5218
182 G A -2.0883
183 K A -2.3437
184 G A -1.7709
185 A A -1.7761
186 P A 0.0000
187 R A 0.0000
188 R A -3.3317
189 G A 0.0000
190 Q A -3.6116
191 K A -3.5789
192 T A -3.3237
193 R A -3.5561
194 R A -3.0473
195 K A -2.5507
196 N A -1.6853
197 T A -0.4871
198 S A -0.6199
199 A A 0.0000
200 H A -0.0930
201 F A 0.0000
202 L A 0.7996
203 P A 0.9148
204 M A 1.6793
205 V A 1.9691
206 V A 1.1087
207 H A 0.0120
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, -0.8065 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_6 -0.8065 View CSV PDB
model_1 -0.8503 View CSV PDB
model_7 -0.8526 View CSV PDB
model_9 -0.878 View CSV PDB
model_3 -0.8907 View CSV PDB
model_8 -0.903 View CSV PDB
model_0 -0.9142 View CSV PDB
CABS_average -0.9175 View CSV PDB
model_5 -0.9319 View CSV PDB
model_10 -0.9848 View CSV PDB
model_2 -0.9877 View CSV PDB
model_11 -0.9891 View CSV PDB
input -1.0141 View CSV PDB
model_4 -1.0214 View CSV PDB