Project name: H22R

Status: done

Started: 2026-08-16 06:59:51
Chain sequence(s) A: QCIQPGTGYNNGYFYSYWNDGRGGVTYCNGPGGQFSVNWSNSGNFVGGKGWQPGTKNKVINFSGSYNPNGNSYLSVYGWSRNPLIEYYIVENFGTYNPSTGATKLGEVTSDGSVYDIYRTQRVNQPSIIGTATFYQYWSVRRNHRSSGSVNTANHFNAWAQQGLTLGTMDYQIVAVEGYFSSGSASITVS
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                                                (00:02:14)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:55:47)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:55:48)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:55:50)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:55:51)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:55:52)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:55:54)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:55:55)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:55:57)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:55:58)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:55:59)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:56:01)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:56:02)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:56:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:56:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:56:13)
Show buried residues
Minimal score value
-2.8629
Maximal score value
2.5258
Average score
-0.4196
Total score value
-79.7186
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 -0.7349
2 C A 0.4167
3 I A 0.8722
4 Q A -0.0509
5 P A -0.3628
6 G A 0.0656
7 T A 0.4041
8 G A 0.5467
9 Y A 0.9585
10 N A -0.2124
11 N A -1.0697
12 G A -0.4837
13 Y A 0.2167
14 F A 0.7147
15 Y A 0.0000
16 S A 0.5083
17 Y A 0.0000
18 W A -0.1416
19 N A -1.5974
20 D A -2.4267
21 G A -2.2430
22 R A -2.8629
23 G A -1.8576
24 G A -1.3537
25 V A -0.9391
26 T A -0.3739
27 Y A 0.0000
28 C A -0.2292
29 N A -0.5798
30 G A 0.0000
31 P A -0.9008
32 G A -0.9745
33 G A 0.0000
34 Q A -1.2863
35 F A 0.0000
36 S A -0.6603
37 V A 0.0000
38 N A -1.4741
39 W A 0.0000
40 S A -1.2046
41 N A -1.7054
42 S A -1.0935
43 G A -1.2129
44 N A -0.9542
45 F A 0.0000
46 V A 0.0000
47 G A 0.0000
48 G A 0.0000
49 K A 0.0000
50 G A 0.0000
51 W A 0.4526
52 Q A -0.0209
53 P A -0.6295
54 G A -0.9138
55 T A -0.9263
56 K A -1.6917
57 N A -0.8164
58 K A 0.0000
59 V A 1.1452
60 I A 0.0000
61 N A -0.9341
62 F A -0.7714
63 S A -1.0550
64 G A -0.8594
65 S A -0.7365
66 Y A -0.5082
67 N A -1.3252
68 P A 0.0000
69 N A -1.3142
70 G A -1.0367
71 N A -0.8500
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 0.3971
78 G A 0.0000
79 W A 0.5203
80 S A 0.0000
81 R A -1.8940
82 N A -1.9205
83 P A -1.2291
84 L A -0.4820
85 I A 0.0000
86 E A 0.1451
87 Y A 0.0000
88 Y A 0.2959
89 I A 0.0000
90 V A 0.0000
91 E A 0.0000
92 N A -0.3051
93 F A 0.5604
94 G A -0.3033
95 T A -0.3116
96 Y A -0.5129
97 N A -1.3796
98 P A -0.8768
99 S A -0.5088
100 T A -0.6498
101 G A -0.7072
102 A A -0.8604
103 T A -0.7053
104 K A -1.2794
105 L A 0.0488
106 G A -1.0134
107 E A -1.5982
108 V A 0.0000
109 T A -0.3327
110 S A -0.8504
111 D A -1.3871
112 G A -0.9466
113 S A 0.0000
114 V A 0.5151
115 Y A 0.0000
116 D A -1.1815
117 I A 0.0000
118 Y A -0.6164
119 R A -0.5763
120 T A 0.0000
121 Q A -0.4097
122 R A -0.1702
123 V A 0.8270
124 N A -0.6061
125 Q A -0.7394
126 P A 0.2081
127 S A 0.7592
128 I A 2.5258
129 I A 2.4049
130 G A 0.5739
131 T A 0.2829
132 A A -0.0594
133 T A 0.0463
134 F A -0.0149
135 Y A 0.3121
136 Q A 0.0000
137 Y A 0.0000
138 W A 0.0000
139 S A 0.0000
140 V A -0.4184
141 R A 0.0000
142 R A -2.0262
143 N A -1.9542
144 H A 0.0000
145 R A -2.5819
146 S A -1.6159
147 S A -1.4745
148 G A -1.5167
149 S A -0.8501
150 V A 0.0000
151 N A -0.2963
152 T A 0.0000
153 A A -0.7873
154 N A -1.4277
155 H A 0.0000
156 F A -0.7224
157 N A -1.6826
158 A A -1.4719
159 W A 0.0000
160 A A -1.0846
161 Q A -1.6513
162 Q A -0.9134
163 G A -0.4788
164 L A -0.0440
165 T A 0.1466
166 L A 0.5619
167 G A -0.4772
168 T A -0.5332
169 M A -0.3818
170 D A -0.4479
171 Y A 0.3909
172 Q A 0.0000
173 I A 0.0000
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 0.4464
180 F A 0.0000
181 S A -0.9286
182 S A -1.3016
183 G A 0.0000
184 S A -1.1449
185 A A 0.0000
186 S A -0.8037
187 I A 0.0000
188 T A -0.8227
189 V A 0.0000
190 S A -0.3455
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, -0.4196 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 -0.4196 View CSV PDB
model_6 -0.423 View CSV PDB
model_1 -0.4294 View CSV PDB
model_7 -0.4565 View CSV PDB
model_9 -0.4683 View CSV PDB
model_8 -0.4691 View CSV PDB
CABS_average -0.4802 View CSV PDB
model_10 -0.4813 View CSV PDB
model_2 -0.4929 View CSV PDB
model_3 -0.4949 View CSV PDB
input -0.4989 View CSV PDB
model_0 -0.5187 View CSV PDB
model_4 -0.5194 View CSV PDB
model_11 -0.5891 View CSV PDB