Project name: Feb

Status: done

Started: 2025-02-24 07:38:47
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Chain sequence(s) A: KNTMEHVSSSEESIISQETYKQEKNMDINPSKENLCSTFCKEVVRNANEEEYSIGSSSEESAEVATEEVKITVDDKHYQKALNEINQFYRKFPQYLQYLYQGPIVLNPWDQVKRNAVPITPTLNREQLSTSEENSKKTVDMESTEVFTKKTKLTEEEKNRLNFLKKISQRYQKFALPQYLKTVYQHQKAMKPWIQPKTKVIPYVRYL
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:32)
Show buried residues

Minimal score value
-4.3043
Maximal score value
2.8938
Average score
-0.8609
Total score value
-178.2007

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 K A -2.2281
2 N A -2.0861
3 T A -1.2631
4 M A -0.4300
5 E A -1.5582
6 H A -0.8641
7 V A 0.7743
8 S A -0.1872
9 S A -0.8093
10 S A -1.6505
11 E A -2.7288
12 E A -2.1793
13 S A -0.2426
14 I A 2.0361
15 I A 1.9133
16 S A 0.0751
17 Q A -0.9792
18 E A -2.0423
19 T A -1.3451
20 Y A -0.7770
21 K A -2.7132
22 Q A -3.2273
23 E A -3.7069
24 K A -3.7100
25 N A -2.3653
26 M A -0.6602
27 D A -1.2189
28 I A 0.5656
29 N A -1.0627
30 P A -1.5759
31 S A -1.8876
32 K A -3.0896
33 E A -2.8427
34 N A -1.7607
35 L A 0.6351
36 C A 0.8548
37 S A -0.0416
38 T A 0.4224
39 F A 1.6889
40 C A 0.9879
41 K A -0.8734
42 E A -1.0610
43 V A 1.0916
44 V A 0.7238
45 R A -1.5758
46 N A -1.9323
47 A A -1.5623
48 N A -3.1034
49 E A -4.0023
50 E A -3.8040
51 E A -2.3828
52 Y A 0.0874
53 S A 0.4764
54 I A 1.6821
55 G A 0.4500
56 S A -0.0575
57 S A -0.9315
58 S A -1.7989
59 E A -2.9247
60 E A -2.8977
61 S A -1.9016
62 A A -0.9099
63 E A -0.9654
64 V A 0.6770
65 A A -0.2893
66 T A -0.9713
67 E A -2.2583
68 E A -2.0770
69 V A 0.0950
70 K A -0.8781
71 I A 0.7903
72 T A -0.0040
73 V A 0.0878
74 D A -2.0348
75 D A -2.4871
76 K A -2.8798
77 H A -2.7719
78 Y A -1.7682
79 Q A -3.2308
80 K A -3.5200
81 A A -2.1057
82 L A -1.4473
83 N A -2.5335
84 E A -2.3820
85 I A -0.4569
86 N A -1.2818
87 Q A -1.6724
88 F A 0.5886
89 Y A 0.4068
90 R A -1.8074
91 K A -1.3349
92 F A 0.5534
93 P A 0.0303
94 Q A 0.0197
95 Y A 1.3911
96 L A 1.2032
97 Q A 0.7325
98 Y A 1.7979
99 L A 2.0665
100 Y A 1.8661
101 Q A 0.7137
102 G A 1.2756
103 P A 1.6021
104 I A 2.8591
105 V A 2.6052
106 L A 1.9414
107 N A 0.2585
108 P A -0.0120
109 W A 0.2720
110 D A -0.7354
111 Q A -0.7724
112 V A 0.1427
113 K A -2.0127
114 R A -2.3471
115 N A -1.2211
116 A A -0.1525
117 V A 1.4054
118 P A 1.3431
119 I A 2.2689
120 T A 1.2966
121 P A 0.4615
122 T A -0.0233
123 L A -0.0120
124 N A -2.1946
125 R A -2.7758
126 E A -3.1177
127 Q A -2.0694
128 L A -0.2381
129 S A -0.9292
130 T A -0.9525
131 S A -1.6027
132 E A -3.2617
133 E A -3.7168
134 N A -3.1608
135 S A -2.7470
136 K A -2.9782
137 K A -2.3477
138 T A -0.8523
139 V A 0.2037
140 D A -0.9552
141 M A -0.4230
142 E A -1.8539
143 S A -1.2768
144 T A -0.6228
145 E A -0.6503
146 V A 1.4869
147 F A 1.2948
148 T A -0.2296
149 K A -1.9364
150 K A -2.7130
151 T A -2.1561
152 K A -2.6942
153 L A -1.9768
154 T A -2.6583
155 E A -4.0132
156 E A -4.3043
157 E A -3.6380
158 K A -3.7087
159 N A -3.6887
160 R A -3.1708
161 L A -1.6495
162 N A -1.7264
163 F A 0.1424
164 L A -0.0686
165 K A -1.7851
166 K A -1.6177
167 I A -0.5331
168 S A -1.3418
169 Q A -2.4251
170 R A -2.2246
171 Y A -0.4145
172 Q A -1.6111
173 K A -1.6090
174 F A 0.8235
175 A A 0.4458
176 L A 0.7029
177 P A 0.3461
178 Q A -0.7038
179 Y A 0.5574
180 L A 0.3027
181 K A -1.4030
182 T A -0.9834
183 V A -0.3524
184 Y A -0.6805
185 Q A -2.0328
186 H A -2.0624
187 Q A -2.4626
188 K A -2.7256
189 A A -1.5840
190 M A -0.8591
191 K A -1.3454
192 P A -0.2813
193 W A 1.3344
194 I A 1.1894
195 Q A -0.7461
196 P A -1.2391
197 K A -2.1443
198 T A -1.2806
199 K A -0.8536
200 V A 1.7962
201 I A 2.8938
202 P A 1.9256
203 Y A 2.4427
204 V A 2.3184
205 R A 0.4152
206 Y A 1.8026
207 L A 1.9181
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Laboratory of Theory of Biopolymers 2018