Project name: XT_2

Status: done

Started: 2026-03-11 06:06:55
Chain sequence(s) C: CSSPPCECHQEEDFRVTCKDIQRIPSLPPSTQTLKLIETHLRTIPSHAFSNLPNISRIYVSIDVTLQQLESHSFYNLSKVTHIEIRNTRNLTYIDPDALKELPLLKFLGIFNTGLKMFPDLTKVYSTDIFFILEITDNPYMTSIPVNAFQGLCNETLTLKLYNNGFTSVQGYAFNGTKLDAVYLNKNKYLTVIDKDAFGGVYSGPSLLDVSQTSVTALPSKGLEHLKELIARNT
input PDB
Selected Chain(s) C
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 C chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       CABS:     Running CABS flex simulation                                                (00:04:46)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:45:06)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:45:07)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:45:09)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:45:10)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:45:11)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:45:12)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:45:13)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:45:15)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:45:16)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:45:17)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:45:18)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:45:20)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:45:21)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:45:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:45:27)
Show buried residues
Minimal score value
-3.877
Maximal score value
2.2894
Average score
-0.6126
Total score value
-143.351
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
24 C C 0.2811
25 S C -0.0174
26 S C -0.2310
27 P C -0.6480
28 P C -0.7775
29 C C -1.3549
30 E C -2.5821
31 C C -1.9661
32 H C -2.5111
33 Q C -2.2376
34 E C -2.4160
35 E C -2.9622
36 D C -2.3605
37 F C -0.5556
38 R C -1.7301
39 V C 0.0000
40 T C -1.4714
41 C C 0.0000
42 K C -3.4064
43 D C -3.8770
44 I C 0.0000
45 Q C -3.2783
46 R C -3.1644
47 I C 0.0000
48 P C -0.9660
49 S C -0.5756
50 L C -0.4802
51 P C -0.4075
52 P C -0.6948
53 S C -0.5848
54 T C 0.0000
55 Q C -0.9921
56 T C 0.0000
57 L C 0.0000
58 K C -1.1231
59 L C 0.0000
60 I C -1.3896
61 E C -2.2203
62 T C 0.0000
63 H C -2.3372
64 L C 0.0000
65 R C -2.7503
66 T C -1.8010
67 I C 0.0000
68 P C -1.0579
69 S C -0.8967
70 H C -1.4069
71 A C -0.8031
72 F C 0.0000
73 S C -1.4576
74 N C -1.7469
75 L C 0.0000
76 P C -1.3550
77 N C -1.3732
78 I C 0.0000
79 S C -1.0376
80 R C -1.1072
81 I C 0.0000
82 Y C -0.3526
83 V C 0.0000
84 S C -0.3473
85 I C -0.1146
86 D C 0.0000
87 V C 0.3667
88 T C -0.9268
89 L C 0.0000
90 Q C -1.6084
91 Q C -1.1655
92 L C 0.0000
93 E C -1.0453
94 S C -1.0958
95 H C -1.2541
96 S C 0.0000
97 F C 0.0000
98 Y C -1.1779
99 N C -1.7812
100 L C 0.0000
101 S C -1.1503
102 K C -1.6045
103 V C 0.0000
104 T C -0.4137
105 H C -0.2727
106 I C 0.0000
107 E C -0.4365
108 I C 0.0000
109 R C -1.0850
110 N C -1.0975
111 T C 0.0000
112 R C -2.1023
113 N C -1.8986
114 L C 0.0000
115 T C -0.9039
116 Y C -0.2321
117 I C 0.0000
118 D C -0.8444
119 P C -1.0633
120 D C -1.6386
121 A C 0.0000
122 L C 0.0000
123 K C -1.2242
124 E C -0.9415
125 L C 0.0000
126 P C -0.2471
127 L C 0.5956
128 L C 0.0000
129 K C 0.4687
130 F C 0.8086
131 L C 0.0000
132 G C 0.0000
133 I C 0.0000
134 F C 0.0000
135 N C -1.4636
136 T C 0.0000
137 G C 0.0000
138 L C 0.0000
139 K C -1.0530
140 M C -0.2673
141 F C 0.0000
142 P C 0.0000
143 D C -1.0151
144 L C 0.0000
145 T C -0.8456
146 K C -1.0103
147 V C 0.0000
148 Y C 0.2454
149 S C 0.0000
150 T C 0.4100
151 D C 1.1835
152 I C 2.2894
153 F C 2.2544
154 F C 0.0000
155 I C 0.7946
156 L C 0.0000
157 E C -0.3865
158 I C 0.0000
159 T C -0.9264
160 D C -1.2059
161 N C 0.0000
162 P C -0.4574
163 Y C 0.3198
164 M C 0.0000
165 T C 0.0911
166 S C 0.0461
167 I C 0.0000
168 P C 0.2036
169 V C 0.6622
170 N C -0.3613
171 A C 0.0000
172 F C 0.0000
173 Q C -0.9794
174 G C -0.8443
175 L C 0.0000
176 C C 0.0000
177 N C -1.2214
178 E C -0.4895
179 T C 0.0894
180 L C 0.0000
181 T C 0.1349
182 L C 0.0000
183 K C -0.4612
184 L C 0.0000
185 Y C -0.9536
186 N C -1.3960
187 N C 0.0000
188 G C 0.0000
189 F C 0.0000
190 T C 0.3670
191 S C 0.3576
192 V C 0.0000
193 Q C -0.4122
194 G C -0.5861
195 Y C 0.2528
196 A C 0.0000
197 F C 0.0000
198 N C -0.2720
199 G C -0.4207
200 T C 0.0000
201 K C -1.1473
202 L C 0.0000
203 D C -1.0131
204 A C 0.0000
205 V C 0.0000
206 Y C 0.0131
207 L C 0.0000
208 N C -1.4972
209 K C -2.0904
210 N C 0.0000
211 K C -1.7695
212 Y C 0.2744
213 L C 0.0000
214 T C 0.5435
215 V C 1.0811
216 I C 0.0000
217 D C -1.1978
218 K C -2.2616
219 D C -1.7887
220 A C 0.0000
221 F C 0.0000
222 G C -0.5501
223 G C -0.1418
224 V C 0.2783
225 Y C 0.8129
226 S C -0.1147
227 G C -1.0555
228 P C 0.0000
229 S C -1.4061
230 L C -0.8928
231 L C 0.0000
232 D C 0.0000
233 V C 0.0000
234 S C 0.0000
235 Q C -2.4981
236 T C 0.0000
237 S C -0.6128
238 V C 0.0000
239 T C 0.2680
240 A C 0.1667
241 L C 0.1359
242 P C 0.0000
243 S C -1.6680
244 K C -2.4462
245 G C -1.6620
246 L C -1.5785
247 E C -2.8122
248 H C -2.5551
249 L C -1.8464
250 K C -2.6053
251 E C -1.8958
252 L C -0.2229
253 I C -0.4424
254 A C -1.2430
255 R C -2.5203
256 N C -2.6075
257 T C -1.8376
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, -0.6126 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
input -0.6126 View CSV PDB
model_4 -0.6488 View CSV PDB
model_6 -0.6733 View CSV PDB
model_7 -0.687 View CSV PDB
model_1 -0.6959 View CSV PDB
model_8 -0.6989 View CSV PDB
model_5 -0.7232 View CSV PDB
CABS_average -0.7275 View CSV PDB
model_3 -0.7321 View CSV PDB
model_9 -0.7416 View CSV PDB
model_0 -0.7641 View CSV PDB
model_2 -0.7743 View CSV PDB
model_11 -0.7812 View CSV PDB
model_10 -0.8096 View CSV PDB