Project name: Cubi-3

Status: done

Started: 2025-02-24 07:51:08
Settings
Chain sequence(s) A: FQSEEQQQTEDELRELEELNVPGEIVESLSSSEESITRINKFQSEEQQQTEDELRELEELNVPGEIVESLSSSEESITRINKFQSEEQQQTEDELRELEELNVPGEIVESLSSSEESITRINKFQSEEQQQTEDELRELEELNVPGEIVESLSSSEESITRINKFQSEEQQQTEDELRELEELNVPGEIVESLSSSEESITRINK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:10)
Show buried residues

Minimal score value
-5.0993
Maximal score value
0.7934
Average score
-1.9918
Total score value
-408.319

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 F A 0.4287
2 Q A -1.7873
3 S A -2.4454
4 E A -3.8159
5 E A -4.2861
6 Q A -4.4871
7 Q A -4.9853
8 Q A -4.8149
9 T A -4.5211
10 E A -5.0993
11 D A -5.0845
12 E A -4.1511
13 L A -3.5078
14 R A -4.7256
15 E A -4.0755
16 L A -2.6234
17 E A -3.7718
18 E A -3.2291
19 L A -0.8644
20 N A -1.7024
21 V A -0.8077
22 P A -0.9240
23 G A -1.6954
24 E A -1.2938
25 I A -0.7376
26 V A -1.5678
27 E A -2.2781
28 S A -1.3160
29 L A -0.6487
30 S A -1.4026
31 S A -1.2985
32 S A -1.2036
33 E A -1.4460
34 E A -2.2444
35 S A 0.0000
36 I A -0.6117
37 T A -1.7295
38 R A -1.5627
39 I A 0.0000
40 N A -2.1412
41 K A -2.3786
42 F A -1.6511
43 Q A 0.0000
44 S A -2.3989
45 E A -3.1822
46 E A -2.7137
47 Q A -2.7624
48 Q A -3.1786
49 Q A -3.1394
50 T A 0.0000
51 E A -3.5244
52 D A -4.1067
53 E A -3.4069
54 L A -3.1436
55 R A -4.5268
56 E A -4.2821
57 L A 0.0000
58 E A -3.9743
59 E A -3.4432
60 L A -1.1887
61 N A -1.8896
62 V A -1.2757
63 P A -1.3624
64 G A -2.2018
65 E A -2.6256
66 I A 0.0000
67 V A -1.9996
68 E A -2.7081
69 S A -1.8274
70 L A 0.0000
71 S A -1.6157
72 S A -1.4765
73 S A 0.0000
74 E A -1.9451
75 E A -2.1592
76 S A 0.0000
77 I A 0.0000
78 T A -1.6211
79 R A -1.7488
80 I A 0.0000
81 N A -2.0097
82 K A -2.6277
83 F A -1.8829
84 Q A -2.1100
85 S A -2.6475
86 E A -3.4704
87 E A 0.0000
88 Q A -3.1011
89 Q A -3.8807
90 Q A -3.9815
91 T A 0.0000
92 E A -4.2551
93 D A -4.7231
94 E A -4.1561
95 L A -2.9762
96 R A -4.0913
97 E A -3.9906
98 L A -2.5267
99 E A -2.7576
100 E A -2.7958
101 L A -0.6680
102 N A -1.6358
103 V A -0.0143
104 P A -0.3117
105 G A -0.5749
106 E A -0.6091
107 I A 0.7934
108 V A 0.1697
109 E A -1.3671
110 S A 0.0000
111 L A -0.0598
112 S A -0.8763
113 S A -1.3112
114 S A -1.2305
115 E A -1.1553
116 E A -1.9693
117 S A -1.7027
118 I A -0.5586
119 T A -1.1736
120 R A -2.1115
121 I A 0.0000
122 N A -2.6015
123 K A -2.8936
124 F A -1.8747
125 Q A 0.0000
126 S A -2.5416
127 E A -3.2265
128 E A 0.0000
129 Q A -2.7194
130 Q A -3.1288
131 Q A -3.1298
132 T A 0.0000
133 E A -3.4331
134 D A -3.7654
135 E A -3.2867
136 L A -3.0977
137 R A -4.4149
138 E A -4.1790
139 L A 0.0000
140 E A -3.9391
141 E A -3.4415
142 L A -1.1802
143 N A -1.8935
144 V A -1.2800
145 P A -1.3696
146 G A -2.2039
147 E A -2.6258
148 I A 0.0000
149 V A -2.0172
150 E A -2.7418
151 S A -1.8692
152 L A 0.0000
153 S A -1.7266
154 S A -1.5654
155 S A 0.0000
156 E A -2.1079
157 E A -2.3761
158 S A 0.0000
159 I A 0.0000
160 T A -1.6279
161 R A -1.7192
162 I A 0.0000
163 N A -1.9510
164 K A -2.4836
165 F A -1.6937
166 Q A -2.0356
167 S A -2.6439
168 E A -3.2912
169 E A 0.0000
170 Q A -2.7525
171 Q A -3.2691
172 Q A -3.1167
173 T A 0.0000
174 E A -3.0758
175 D A -3.4871
176 E A -3.2599
177 L A -2.5083
178 R A -3.7108
179 E A -3.6832
180 L A 0.0000
181 E A -3.0010
182 E A -2.9110
183 L A -0.9212
184 N A -1.6340
185 V A -1.0025
186 P A -1.2414
187 G A -2.0008
188 E A -2.3085
189 I A -1.0276
190 V A 0.0000
191 E A -2.3470
192 S A -1.0030
193 L A -0.9968
194 S A -1.6437
195 S A -1.2024
196 S A -1.1904
197 E A -2.1067
198 E A -1.9446
199 S A -1.2876
200 I A -0.4569
201 T A -1.3224
202 R A -2.0169
203 I A 0.0288
204 N A -1.4970
205 K A -2.0770
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Laboratory of Theory of Biopolymers 2018