Project name: db79a563e7cf5b6

Status: done

Started: 2025-02-19 14:18:29
Settings
Chain sequence(s) A: MVAKEIKSGIGNKGKIPWPRINTDMNFLETMTKKTRNKTKQNAAIMGRLTWESIPAKYRPLPERFNIVLSSKKFEDIAPGAHMVCSSLSFAMEKLRAPPLSDQIENVWIFGGAGVYEESMKHPDCDKLYVTEVLQEFPCDAFCPPIDSDIYKLIDHSDDPDVPKGEFVENGVKFKFEVYQR
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                                          (00:02:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)
Show buried residues

Minimal score value
-3.4591
Maximal score value
0.7731
Average score
-0.9423
Total score value
-170.5503

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 M A 0.0000
2 V A 0.0000
3 A A 0.1288
4 K A 0.0000
5 E A 0.0000
6 I A -0.3319
7 K A -1.4784
8 S A -0.2952
9 G A 0.0000
10 I A 0.1362
11 G A -0.9714
12 N A -1.9073
13 K A -2.7604
14 G A -2.0079
15 K A -2.0295
16 I A -0.7534
17 P A -1.0063
18 W A 0.0000
19 P A -1.3763
20 R A -2.1948
21 I A 0.0000
22 N A -1.7646
23 T A -0.7629
24 D A 0.0000
25 M A -0.9889
26 N A -1.4441
27 F A -0.6126
28 L A -0.5213
29 E A -1.6160
30 T A -1.3849
31 M A -1.1146
32 T A 0.0000
33 K A -2.4320
34 K A -3.0360
35 T A -2.9149
36 R A -3.3286
37 N A -3.3747
38 K A -3.0212
39 T A -2.0903
40 K A -2.8440
41 Q A -2.4881
42 N A 0.0000
43 A A 0.0000
44 A A 0.0000
45 I A 0.0000
46 M A 0.0000
47 G A -0.0848
48 R A -0.6618
49 L A 0.5123
50 T A -0.0969
51 W A 0.0000
52 E A -0.7634
53 S A -0.5614
54 I A -0.2687
55 P A -0.4990
56 A A -0.7985
57 K A -1.2227
58 Y A 0.1784
59 R A -0.6671
60 P A -0.7469
61 L A 0.0000
62 P A -1.1340
63 E A -2.4599
64 R A 0.0000
65 F A -0.5150
66 N A 0.0000
67 I A 0.0000
68 V A 0.0000
69 L A 0.2516
70 S A 0.0000
71 S A -0.9142
72 K A -1.8677
73 K A -1.1828
74 F A -0.1227
75 E A -1.8108
76 D A -1.9385
77 I A -0.2650
78 A A 0.0000
79 P A -0.5633
80 G A -0.4326
81 A A -0.2371
82 H A -0.2787
83 M A -0.2614
84 V A 0.0282
85 C A 0.0000
86 S A -0.1211
87 S A -0.2061
88 L A 0.0000
89 S A -0.5103
90 F A 0.2715
91 A A 0.0000
92 M A -0.9048
93 E A -2.1963
94 K A -1.5629
95 L A 0.0000
96 R A -2.6153
97 A A -1.6107
98 P A -1.2391
99 P A -1.0828
100 L A -1.4143
101 S A -1.8627
102 D A -2.5481
103 Q A -2.1509
104 I A 0.0000
105 E A -1.9212
106 N A -0.8336
107 V A 0.7731
108 W A 0.0000
109 I A 0.5869
110 F A 0.5872
111 G A 0.0000
112 G A -0.0722
113 A A -0.5637
114 G A -1.3617
115 V A -1.4145
116 Y A -1.5094
117 E A -3.1149
118 E A -3.4591
119 S A -2.1931
120 M A -2.4712
121 K A -3.3115
122 H A -2.6187
123 P A -1.7785
124 D A -2.0795
125 C A -0.8140
126 D A -1.2333
127 K A -0.8627
128 L A -0.3160
129 Y A 0.0306
130 V A 0.0000
131 T A 0.0000
132 E A -0.5847
133 V A 0.0000
134 L A -0.6499
135 Q A -1.5750
136 E A -2.0969
137 F A -0.8433
138 P A -0.9824
139 C A -1.4124
140 D A -2.1031
141 A A -0.5273
142 F A 0.2748
143 C A 0.0000
144 P A -0.3677
145 P A -0.4428
146 I A -0.3641
147 D A -1.3907
148 S A -1.4122
149 D A -1.8502
150 I A -0.1996
151 Y A 0.0000
152 K A -1.9014
153 L A -0.5007
154 I A -0.9292
155 D A -2.0181
156 H A -2.0125
157 S A -1.9061
158 D A -2.7463
159 D A -2.6852
160 P A -1.4139
161 D A -1.1595
162 V A -0.5122
163 P A -1.1528
164 K A -2.2384
165 G A -1.3936
166 E A -1.7453
167 F A 0.1587
168 V A 0.7074
169 E A -0.6061
170 N A -1.7049
171 G A -0.8311
172 V A -0.5914
173 K A -1.1087
174 F A 0.0000
175 K A -0.9825
176 F A 0.0000
177 E A -0.4621
178 V A 0.0000
179 Y A -0.5318
180 Q A -0.8292
181 R A -1.2491
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Laboratory of Theory of Biopolymers 2018