Project name: 10beffe4282b0b

Status: done

Started: 2025-06-25 13:48:00
Settings
Chain sequence(s) A: MRRWCYRKCYKGYCYRKCRGGSSRSSSPQRVNGKVKGRIFVGSCSQTPIVFENTDLASYVVMNHGNSYTAISTIPETVGYSLLPLAPVGGIIGWMFAVEQDGFKNGFSITGGEFTRQAEVTFQGHPGNLVIKQRFSGIDEKGNLTIDTELEGRVPQIPEGSSVHIEPYTELYHYSTSVITSSSTREYTVTEPERDGASPSRIYTYQWRQTITFQESTHDDSRPALPSTQQLSVDSVSVLYNQEEKILAYALSNSIGPVREGSPDAKHHHHHH
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                                          (00:04:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:46)
Show buried residues

Minimal score value
-3.8868
Maximal score value
1.4036
Average score
-0.9215
Total score value
-250.6609

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 -0.7410
2 R A -2.1296
3 R A -2.7411
4 W A -1.3957
5 C A -1.0699
6 Y A -0.7988
7 R A -0.7635
8 K A -0.6510
9 C A 0.1910
10 Y A 0.8716
11 K A -0.7763
12 G A -0.2311
13 Y A 0.9211
14 C A 0.1747
15 Y A 0.2063
16 R A -1.7817
17 K A -1.9831
18 C A -1.6893
19 R A -2.6152
20 G A -2.1995
21 G A -2.1212
22 S A -1.7142
23 S A -1.4328
24 R A -2.0937
25 S A -1.5579
26 S A -1.2125
27 S A -0.9008
28 P A -0.4504
29 Q A -0.4446
30 R A -0.9078
31 V A 0.0000
32 N A -1.3653
33 G A -1.9604
34 K A -2.9643
35 V A 0.0000
36 K A -2.9666
37 G A 0.0000
38 R A -1.7366
39 I A 0.0000
40 F A -0.4800
41 V A 0.0000
42 G A -0.6182
43 S A -0.4022
44 C A 0.3109
45 S A -0.4061
46 Q A -1.0055
47 T A -0.4323
48 P A -0.3231
49 I A 0.3980
50 V A 0.1446
51 F A 0.0000
52 E A -3.1273
53 N A -3.0267
54 T A 0.0000
55 D A -2.7201
56 L A 0.0000
57 A A -0.6248
58 S A 0.0000
59 Y A 0.4935
60 V A 0.0000
61 V A -0.2292
62 M A -0.5566
63 N A -1.5712
64 H A -1.3977
65 G A 0.0000
66 N A -0.4940
67 S A 0.0000
68 Y A 0.7975
69 T A 0.0000
70 A A 0.2385
71 I A 0.0000
72 S A -1.1512
73 T A -1.4096
74 I A 0.0000
75 P A -0.6429
76 E A -2.2995
77 T A -1.1088
78 V A 0.0000
79 G A 0.0000
80 Y A 0.0000
81 S A 0.0000
82 L A 0.0000
83 L A 0.0000
84 P A 0.0000
85 L A 0.0000
86 A A 0.0000
87 P A 0.0000
88 V A 0.0000
89 G A 0.0000
90 G A 0.0606
91 I A 0.0000
92 I A 0.0000
93 G A 0.0000
94 W A 0.0000
95 M A 0.0000
96 F A 0.0000
97 A A 0.0000
98 V A -0.3568
99 E A -1.1885
100 Q A -1.7012
101 D A -2.3650
102 G A -1.5566
103 F A -0.9735
104 K A -0.8409
105 N A 0.0000
106 G A 0.0000
107 F A 0.0000
108 S A -0.0859
109 I A 0.0000
110 T A 0.0000
111 G A -0.8640
112 G A 0.0000
113 E A -2.3844
114 F A 0.0000
115 T A -1.7721
116 R A 0.0000
117 Q A -2.2932
118 A A 0.0000
119 E A -2.3088
120 V A 0.0000
121 T A -1.3886
122 F A 0.0000
123 Q A -1.5727
124 G A -1.1372
125 H A -1.2306
126 P A -0.8901
127 G A -1.0058
128 N A -1.2947
129 L A 0.0000
130 V A -1.5103
131 I A 0.0000
132 K A -2.3301
133 Q A 0.0000
134 R A -3.0395
135 F A 0.0000
136 S A -1.4161
137 G A 0.0000
138 I A -0.9174
139 D A -1.7193
140 E A -2.7912
141 K A -2.8079
142 G A -1.7051
143 N A -1.4896
144 L A 0.0000
145 T A -1.2914
146 I A 0.0000
147 D A -2.7633
148 T A 0.0000
149 E A -2.7789
150 L A 0.0000
151 E A -2.2239
152 G A -1.3186
153 R A -1.1009
154 V A 0.0000
155 P A -0.9558
156 Q A -1.5391
157 I A 0.0000
158 P A -1.5633
159 E A -2.6055
160 G A -1.9502
161 S A 0.0000
162 S A -0.5262
163 V A 0.0000
164 H A -1.3555
165 I A 0.0000
166 E A -2.6829
167 P A -1.7312
168 Y A -1.0141
169 T A -0.3822
170 E A 0.0000
171 L A 0.0000
172 Y A 0.0000
173 H A -0.4626
174 Y A -0.1067
175 S A -0.1435
176 T A -0.2759
177 S A -0.4890
178 V A 0.0427
179 I A 0.0000
180 T A -0.5939
181 S A 0.0000
182 S A -1.3087
183 S A 0.0000
184 T A -1.0700
185 R A 0.0000
186 E A -1.6499
187 Y A 0.0000
188 T A -1.0406
189 V A 0.0000
190 T A -1.2807
191 E A -2.1789
192 P A -2.5040
193 E A -3.5424
194 R A -3.8868
195 D A -3.3280
196 G A -2.4397
197 A A -2.1336
198 S A -2.0128
199 P A -1.5716
200 S A -1.0918
201 R A -1.3761
202 I A -0.0249
203 Y A -0.0767
204 T A -0.6616
205 Y A 0.0000
206 Q A -1.6508
207 W A 0.0000
208 R A -2.5817
209 Q A 0.0000
210 T A -1.0197
211 I A 0.0000
212 T A -0.8672
213 F A 0.0000
214 Q A -1.8877
215 E A -1.7541
216 S A -1.3733
217 T A -1.4759
218 H A -1.7554
219 D A -2.6401
220 D A -2.8645
221 S A -2.0918
222 R A -2.3301
223 P A -1.2547
224 A A -0.5229
225 L A -0.0690
226 P A -0.1694
227 S A -0.2679
228 T A -0.0551
229 Q A 0.0000
230 Q A 0.0000
231 L A 0.0000
232 S A -0.3597
233 V A 0.0000
234 D A -1.9671
235 S A -1.3624
236 V A -0.9109
237 S A -0.0330
238 V A 0.6827
239 L A 1.4036
240 Y A 0.0000
241 N A -1.5620
242 Q A -2.5928
243 E A -3.2739
244 E A -3.2353
245 K A -2.4354
246 I A -1.0461
247 L A 0.0000
248 A A 0.6988
249 Y A 0.0000
250 A A 0.4995
251 L A 0.0000
252 S A -0.7126
253 N A 0.0000
254 S A -0.4718
255 I A 0.0000
256 G A 0.0000
257 P A -0.5960
258 V A -0.3672
259 R A -1.9909
260 E A -2.8057
261 G A -2.0248
262 S A 0.0000
263 P A -1.5726
264 D A -1.5418
265 A A -2.1874
266 K A -3.3133
267 H A -2.9540
268 H A -2.8211
269 H A -3.0489
270 H A -2.9715
271 H A -2.5369
272 H A -2.0767
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Laboratory of Theory of Biopolymers 2018