Project name: EGF Test

Status: done

Started: 2026-04-30 01:30:21
Chain sequence(s) A: APPCLDGSPCANGGRCTQLPSREAACLCPPGWVGERCQLEDPCHSGPCAGRGVCQSSVVAGTARFSCRCPRGFRGPDCSLPDPCLSSPCAHGARCSVGPDGRFLCSCPPGYQGRSCRSDVDECRVGEPCRHGGTCLNTPGSFRCQCPAGYTGPLCENPAVPCAPSPCRNGGTCRQSGDLTYDCACLPGFEGQNCEVNVDDCPGHRCLNGGTCVDGVNTYNCQCPPEWTGQFCT
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]                                                (00:00:12)
[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 A 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                                                (00:01:37)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:28:45)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:28:46)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:28:46)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:28:47)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:28:48)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:28:49)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:28:49)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:28:50)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:28:51)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:28:52)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:28:52)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:28:53)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:28:54)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:28:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:29:00)
Show buried residues
Minimal score value
-2.8593
Maximal score value
1.3752
Average score
-0.8222
Total score value
-191.5682
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 A A -0.7859
2 P A -0.6898
3 P A -0.6673
4 C A -0.0650
5 L A 0.3939
6 D A -0.4314
7 G A -0.5611
8 S A -0.4407
9 P A -0.0405
10 C A 0.2788
11 A A -0.4536
12 N A -1.2333
13 G A -1.1746
14 G A -0.9607
15 R A -1.6438
16 C A 0.0000
17 T A -1.1882
18 Q A -1.8868
19 L A -0.5589
20 P A -0.9351
21 S A -1.4544
22 R A -2.7297
23 E A -2.8593
24 A A -1.7377
25 A A -1.4797
26 C A 0.0000
27 L A -0.4340
28 C A -0.5402
29 P A -0.6736
30 P A -0.4452
31 G A -0.7108
32 W A -0.0566
33 V A -0.0493
34 G A -0.8608
35 E A -2.2801
36 R A -2.1243
37 C A 0.0000
38 Q A 0.0000
39 L A -0.2585
40 E A -0.7584
41 D A -1.2641
42 P A -1.3065
43 C A -1.4992
44 H A -1.4662
45 S A -0.9087
46 G A -0.8836
47 P A -1.0228
48 C A 0.0000
49 A A -1.6786
50 G A -1.8106
51 R A -2.4542
52 G A -1.8728
53 V A 0.0000
54 C A -1.7964
55 Q A -1.8789
56 S A 0.0000
57 S A -1.3324
58 V A 0.0000
59 V A -0.4939
60 A A -0.5012
61 G A -0.5306
62 T A -0.4106
63 A A -1.3017
64 R A -2.2578
65 F A 0.0000
66 S A -2.0968
67 C A 0.0000
68 R A -2.5160
69 C A -1.9596
70 P A -1.5585
71 R A -2.1213
72 G A -0.9687
73 F A -0.1035
74 R A -1.8644
75 G A -1.4365
76 P A -1.5365
77 D A -2.4203
78 C A -1.5125
79 S A -0.2464
80 L A 0.4862
81 P A 0.0000
82 D A -1.4454
83 P A 0.0685
84 C A 0.3869
85 L A 1.3752
86 S A 0.5137
87 S A -0.0263
88 P A -0.4415
89 C A -1.0296
90 A A -0.7563
91 H A -1.1593
92 G A -1.0937
93 A A -1.2846
94 R A -1.6554
95 C A 0.2163
96 S A 0.8144
97 V A 1.1262
98 G A -0.8183
99 P A -1.4660
100 D A -2.4064
101 G A -2.0121
102 R A -1.7190
103 F A 0.0000
104 L A 0.9644
105 C A 0.0000
106 S A -0.7067
107 C A 0.0000
108 P A -0.9152
109 P A -0.4463
110 G A -0.9039
111 Y A 0.0000
112 Q A -1.9033
113 G A -1.3569
114 R A -1.1718
115 S A -0.9367
116 C A -1.5855
117 R A -2.6152
118 S A -2.0532
119 D A -2.5587
120 V A -1.3768
121 D A -1.5991
122 E A -1.5468
123 C A -1.6237
124 R A -2.2506
125 V A 0.0168
126 G A -1.0452
127 E A -2.3854
128 P A -1.5944
129 C A -1.1211
130 R A -2.0848
131 H A -1.2760
132 G A -1.0702
133 G A -0.8036
134 T A -0.7704
135 C A -0.5875
136 L A 0.0909
137 N A -1.2595
138 T A -0.8498
139 P A -1.3811
140 G A -0.7765
141 S A -0.8022
142 F A -0.9207
143 R A -1.2649
144 C A 0.0000
145 Q A -0.7522
146 C A -0.5918
147 P A -0.2417
148 A A 0.0127
149 G A -0.2400
150 Y A -0.1555
151 T A 0.0000
152 G A -0.9206
153 P A -0.7583
154 L A -0.6717
155 C A -1.2973
156 E A -2.2172
157 N A -1.8128
158 P A -0.6177
159 A A 0.3227
160 V A 1.0671
161 P A 0.2489
162 C A -0.4501
163 A A -0.1305
164 P A -0.0172
165 S A -0.5571
166 P A -1.0025
167 C A -1.1118
168 R A -1.2920
169 N A -0.6685
170 G A -0.5907
171 G A -0.5201
172 T A -0.5132
173 C A -0.8759
174 R A -2.2052
175 Q A -1.2324
176 S A -1.4786
177 G A -1.2662
178 D A -1.1241
179 L A 0.3874
180 T A -0.4109
181 Y A -0.8295
182 D A -1.8832
183 C A -1.3686
184 A A -0.6913
185 C A 0.1293
186 L A 1.0365
187 P A 0.0354
188 G A -0.0388
189 F A 0.6519
190 E A -1.5328
191 G A -1.6357
192 Q A -2.0439
193 N A -1.8068
194 C A -1.5685
195 E A -1.9039
196 V A 0.0000
197 N A -1.6669
198 V A -1.3693
199 D A -2.4379
200 D A 0.0000
201 C A 0.0000
202 P A -1.2498
203 G A -0.9715
204 H A -1.2747
205 R A -1.7390
206 C A 0.0000
207 L A 0.3899
208 N A -0.8320
209 G A -0.7554
210 G A -0.3357
211 T A -0.5826
212 C A -0.5621
213 V A 0.6404
214 D A -0.7272
215 G A -0.0008
216 V A 0.7207
217 N A -0.5296
218 T A 0.1248
219 Y A -0.0758
220 N A -1.0754
221 C A 0.0000
222 Q A -1.1789
223 C A 0.0000
224 P A -0.8602
225 P A -0.9951
226 E A -1.3290
227 W A 0.0826
228 T A 0.0937
229 G A 0.0782
230 Q A -0.3058
231 F A 1.0299
232 C A -0.2307
233 T A -0.2016
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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, -0.8222 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_5 -0.8222 View CSV PDB
model_10 -0.9324 View CSV PDB
model_9 -0.94 View CSV PDB
model_4 -0.9663 View CSV PDB
model_11 -0.9762 View CSV PDB
model_2 -0.9797 View CSV PDB
model_7 -0.9854 View CSV PDB
model_0 -0.9931 View CSV PDB
CABS_average -0.9944 View CSV PDB
input -1.0206 View CSV PDB
model_1 -1.0495 View CSV PDB
model_8 -1.0842 View CSV PDB
model_3 -1.085 View CSV PDB
model_6 -1.1194 View CSV PDB