Project name: I42A

Status: done

Started: 2026-02-27 20:55:05
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILAVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILAVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILAVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILAVDAT
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       CABS:     Running CABS flex simulation                                                (00:05:36)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:48:30)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:48:31)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:48:32)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:48:33)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:48:34)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:48:35)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:48:36)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:48:37)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:48:39)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:48:40)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:48:41)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:48:42)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:48:43)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:48:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:48:50)
Show buried residues
Minimal score value
-3.1863
Maximal score value
0.0
Average score
-1.1673
Total score value
-215.956
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 M A -1.3800
2 D A -2.3944
3 V A -1.7052
4 D A -2.6692
5 E A -3.1851
6 M A 0.0000
7 L A -2.2260
8 K A -2.7384
9 Q A 0.0000
10 V A 0.0000
11 E A -2.0632
12 I A -1.3898
13 L A 0.0000
14 R A -2.2402
15 R A -2.1830
16 L A -1.1411
17 G A -1.4511
18 A A 0.0000
19 K A -1.9155
20 Q A -1.1955
21 I A 0.0000
22 A A 0.0000
23 V A 0.0000
24 R A -1.0711
25 S A 0.0000
26 D A -2.3546
27 D A -1.8143
28 W A -1.4700
29 R A -2.1004
30 I A -1.4575
31 L A 0.0000
32 Q A -1.6815
33 E A -2.0262
34 A A 0.0000
35 L A -1.7953
36 K A -2.4419
37 K A -2.5884
38 G A -1.7794
39 G A 0.0000
40 D A 0.0000
41 I A 0.0000
42 L A 0.0000
43 A A 0.0000
44 V A 0.0000
45 D A -1.5674
46 A A -1.5539
47 T A -1.6475
48 D A -2.3554
49 V A -1.7913
50 D A -2.6745
51 E A -2.5237
52 M A 0.0000
53 L A -1.9764
54 K A -2.2693
55 Q A 0.0000
56 V A 0.0000
57 E A -2.0768
58 I A -1.5557
59 L A 0.0000
60 R A -2.2827
61 R A -2.2397
62 L A -1.3602
63 G A -1.5244
64 A A 0.0000
65 K A -1.9478
66 Q A -1.1680
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -0.7686
71 S A 0.0000
72 D A -2.3300
73 D A -1.7387
74 W A -1.5717
75 R A -2.0642
76 I A -1.6110
77 L A 0.0000
78 Q A -1.5950
79 E A -1.9903
80 A A 0.0000
81 L A -1.6645
82 K A -2.3503
83 K A -2.3426
84 G A -1.4785
85 G A 0.0000
86 D A 0.0000
87 I A 0.0000
88 L A 0.0000
89 A A 0.0000
90 V A 0.0000
91 D A 0.0000
92 A A -1.5312
93 T A -1.5059
94 D A -2.5087
95 V A -1.9476
96 D A -3.0204
97 E A -3.1114
98 M A 0.0000
99 L A -2.3932
100 K A -2.6339
101 Q A 0.0000
102 V A 0.0000
103 E A -2.2316
104 I A -1.4112
105 L A 0.0000
106 R A -2.2155
107 R A -2.1299
108 L A -1.2574
109 G A -1.6388
110 A A 0.0000
111 K A -1.9207
112 Q A -1.1813
113 I A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -1.1893
117 S A 0.0000
118 D A -2.6261
119 D A -1.9258
120 W A -1.6444
121 R A -2.0121
122 I A -1.4920
123 L A 0.0000
124 Q A -1.5038
125 E A -2.0347
126 A A 0.0000
127 L A -1.7297
128 K A -2.5911
129 K A -2.5876
130 G A -1.7620
131 G A 0.0000
132 D A 0.0000
133 I A 0.0000
134 L A 0.0000
135 A A 0.0000
136 V A 0.0000
137 D A -1.9877
138 A A 0.0000
139 T A -1.7952
140 D A -2.2190
141 V A -1.8018
142 D A -2.8865
143 E A -3.1863
144 M A 0.0000
145 L A -2.0687
146 K A -2.2847
147 Q A 0.0000
148 V A 0.0000
149 E A -1.6343
150 I A -1.0462
151 L A 0.0000
152 R A -1.9206
153 R A -1.8916
154 L A -0.8386
155 G A -1.5374
156 A A 0.0000
157 K A -1.9176
158 Q A -1.1536
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -1.1677
163 S A 0.0000
164 D A -2.4724
165 D A -2.1206
166 W A -1.4766
167 R A -1.9875
168 I A -1.4862
169 L A 0.0000
170 Q A -1.3029
171 E A -1.3112
172 A A 0.0000
173 L A -1.1493
174 K A -2.0944
175 K A -1.9105
176 G A -1.3479
177 G A 0.0000
178 D A 0.0000
179 I A 0.0000
180 L A 0.0000
181 A A 0.0000
182 V A 0.0000
183 D A -1.3131
184 A A -1.4476
185 T A -0.9826
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, -1.1673 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 -1.1673 View CSV PDB
model_0 -1.3079 View CSV PDB
model_6 -1.3874 View CSV PDB
model_5 -1.3957 View CSV PDB
model_9 -1.3967 View CSV PDB
model_7 -1.4094 View CSV PDB
CABS_average -1.4178 View CSV PDB
model_1 -1.4208 View CSV PDB
model_11 -1.4239 View CSV PDB
model_2 -1.4255 View CSV PDB
model_4 -1.4293 View CSV PDB
model_10 -1.4383 View CSV PDB
model_8 -1.4843 View CSV PDB
model_3 -1.4943 View CSV PDB