Project name: 31f929b74df68f3

Status: done

Started: 2025-02-12 23:54:09
Settings
Chain sequence(s) A: QNIQLINTNGSWHINSTALNCNDSLNTGWIAGLFYYRNFNSSGCPERLASCRRLSDFAQGWGPISYTNGSGPDERPYCWHYPPRPCGIVPAKSVCGPVYCFTPSPVVVGTTDRAGAPTYNWGANDTDVFVLNNTRPPLGNWFGCTWMNSTGFTKVCGAPPCDIGGVGNKPLRCPTDCFRKHPEATYSRCGSGPWITPRCMVDYPYRLWHYPCTINYTVFKVRMYVGGVEHRLEAACN
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                                          (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)
Show buried residues

Minimal score value
-3.0187
Maximal score value
1.6128
Average score
-0.5041
Total score value
-119.4828

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
26 Q A -1.7315
27 N A -1.8484
28 I A -0.4202
29 Q A -1.1981
30 L A -0.2541
31 I A -0.4814
32 N A -1.7347
33 T A -1.2603
34 N A -1.7072
35 G A -1.1620
36 S A -0.5599
37 W A -0.1653
38 H A -0.1623
39 I A 0.5774
40 N A 0.2751
41 S A 0.0000
42 T A 0.0000
43 A A 0.0000
44 L A 0.0372
45 N A -0.4925
46 C A -0.6710
47 N A -1.3874
48 D A -0.9425
49 S A -0.4539
50 L A 0.5056
51 N A -0.8869
52 T A -0.2556
53 G A -0.3966
54 W A 0.1714
55 I A 0.2614
56 A A 0.6460
57 G A 0.6176
58 L A 0.0000
59 F A 1.2335
60 Y A 1.6128
61 Y A 1.1412
62 R A -1.0139
63 N A -1.5983
64 F A -0.9837
65 N A -1.6596
66 S A -0.9099
67 S A -1.0975
68 G A -1.3973
69 C A -1.3455
70 P A -1.6143
71 E A -2.7395
72 R A -2.6409
73 L A -1.2575
74 A A -1.4598
75 S A -1.3276
76 C A -1.2081
77 R A -1.8959
78 R A -2.5829
79 L A -1.6724
80 S A -1.6507
81 D A -1.7423
82 F A 0.0000
83 A A 0.0000
84 Q A -1.2709
85 G A 0.0000
86 W A 0.7379
87 G A 0.2129
88 P A -0.1864
89 I A -0.0180
90 S A 0.0043
91 Y A 0.2312
92 T A -0.6491
93 N A -1.7682
94 G A -1.4675
95 S A -1.2277
96 G A 0.0000
97 P A -1.9099
98 D A -2.8842
99 E A -2.9624
100 R A -2.0568
101 P A 0.0000
102 Y A -0.4960
103 C A -0.7827
104 W A 0.0000
105 H A -0.6802
106 Y A -0.5839
107 P A -0.9215
108 P A 0.0000
109 R A -1.9724
110 P A -1.5179
111 C A 0.0000
112 G A -0.2612
113 I A 0.5898
114 V A 0.2104
115 P A -0.8527
116 A A 0.0000
117 K A -1.4164
118 S A -0.6724
119 V A 0.0000
120 C A 0.0000
121 G A 0.0000
122 P A 0.0000
123 V A 0.0000
124 Y A 0.0000
125 C A 0.0000
126 F A 0.0000
127 T A -0.1622
128 P A 0.0000
129 S A -0.5047
130 P A 0.0349
131 V A 0.4619
132 V A 0.3733
133 V A 0.4832
134 G A 0.2748
135 T A 0.0000
136 T A -0.8040
137 D A -1.9467
138 R A -1.9810
139 A A -1.1409
140 G A -1.0435
141 A A -0.7784
142 P A -0.6344
143 T A -0.2377
144 Y A 0.5565
145 N A -0.3850
146 W A 0.0783
147 G A 0.0000
148 A A -1.0671
149 N A -2.1555
150 D A -2.5939
151 T A -1.9812
152 D A 0.0000
153 V A 0.0000
154 F A 0.0000
155 V A 0.0291
156 L A 0.0000
157 N A -1.1544
158 N A -1.0942
159 T A -0.4898
160 R A -0.3253
161 P A 0.0337
162 P A 0.4916
163 L A 1.1024
164 G A -0.0552
165 N A -0.7251
166 W A -0.3361
167 F A 0.0000
168 G A 0.0000
169 C A 0.0000
170 T A 0.0000
171 W A 0.0000
172 M A 0.0000
173 N A -0.3091
174 S A -0.5370
175 T A -0.1226
176 G A 0.0000
177 F A 0.1579
178 T A 0.0000
179 K A -1.1917
180 V A -0.4523
181 C A 0.0000
182 G A 0.0000
183 A A 0.0000
184 P A -0.9945
185 P A 0.0000
186 C A 0.0000
187 D A -0.8470
188 I A 0.0000
189 G A -0.4351
190 G A -0.1897
191 V A 0.8466
192 G A -0.6001
193 N A -1.6359
194 K A -1.8229
195 P A -1.3793
196 L A 0.0000
197 R A -1.7323
198 C A 0.0000
199 P A 0.0000
200 T A 0.0000
201 D A -0.5329
202 C A 0.0000
203 F A 0.3143
204 R A -1.5485
205 K A -1.1054
206 H A 0.0000
207 P A -0.4583
208 E A -1.0906
209 A A 0.0000
210 T A -0.5337
211 Y A 0.0000
212 S A -0.5858
213 R A -1.0702
214 C A 0.0000
215 G A 0.0000
216 S A 0.0000
217 G A 0.0000
218 P A 0.0000
219 W A 0.0000
220 I A 0.0000
221 T A -0.2217
222 P A -1.0976
223 R A -1.5355
224 C A -0.5673
225 M A 0.0000
226 V A 0.0000
227 D A -0.5874
228 Y A 0.0000
229 P A -0.2534
230 Y A 0.0000
231 R A -0.0783
232 L A 0.3940
233 W A 0.0000
234 H A 0.0000
235 Y A 0.0000
236 P A -0.0694
237 C A -0.2585
238 T A 0.0000
239 I A -0.1687
240 N A -1.0190
241 Y A 0.0000
242 T A 0.1921
243 V A 0.6340
244 F A 0.5488
245 K A -1.8428
246 V A -1.6877
247 R A -2.5761
248 M A -0.5548
249 Y A 0.7285
250 V A 0.0000
251 G A 0.1425
252 G A 0.3960
253 V A 1.4747
254 E A -0.3611
255 H A -1.1900
256 R A -3.0187
257 L A 0.0000
258 E A -1.6826
259 A A 0.0000
260 A A 0.0000
261 C A -0.6504
262 N A -1.5776
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Laboratory of Theory of Biopolymers 2018