Project name: THDG

Status: done

Started: 2025-02-13 00:00:00
Settings
Chain sequence(s) A: KQNIQLINSNGSWHINRTALNCNASLDAGWVAGLFYYHKFNSSGCPERMASCRPLTEFAQGWGPIGYANGSGPDHRPYCWHYPPKPCGIVAAQNVCGPVYCFTPSPVVVGTTDRSGAPTYNWGENDTDVFVLNNTRPPLGNWFGCTWMNSSGYTKVCGAPPCVIGGVGNNTLRCPTDCFRKHPEATYSRCGSGPWITPRCLVHYPYRLWHYPCTVNYTIFKVRMYVGGVEHRLEAACNWTRGERCNLDDRDRSERT
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                                          (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)
Show buried residues

Minimal score value
-4.5535
Maximal score value
1.4506
Average score
-0.6433
Total score value
-164.6871

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
48 K A -2.3655
49 Q A -2.1849
50 N A -1.7185
51 I A 0.4390
52 Q A -0.6121
53 L A 0.0899
54 I A -0.1428
55 N A -1.6009
56 S A -1.0252
57 N A -1.7442
58 G A -1.2453
59 S A -0.6546
60 W A -0.4423
61 H A -0.2459
62 I A 0.3147
63 N A 0.3836
64 R A 0.2941
65 T A 0.0000
66 A A 0.0000
67 L A -0.3041
68 N A -1.0092
69 C A -0.6487
70 N A -1.1489
71 A A -0.6129
72 S A -0.2564
73 L A 0.3429
74 D A -1.1260
75 A A -0.6909
76 G A -0.4101
77 W A 0.3866
78 V A 0.0811
79 A A 0.2071
80 G A 0.3120
81 L A 0.0000
82 F A 1.1283
83 Y A 0.6350
84 Y A 0.0312
85 H A -1.1670
86 K A -1.7647
87 F A -0.6698
88 N A -1.4883
89 S A -0.9746
90 S A -1.0974
91 G A -1.5009
92 C A 0.0000
93 P A -1.4565
94 E A -2.3951
95 R A -1.8571
96 M A -1.0000
97 A A -0.9241
98 S A -0.8951
99 C A -0.6885
100 R A -1.0271
101 P A -1.0590
102 L A -1.1710
103 T A -1.4009
104 E A -2.3231
105 F A 0.0000
106 A A -1.1421
107 Q A -1.3323
108 G A 0.0000
109 W A 0.6462
110 G A -0.0987
111 P A -0.2431
112 I A 0.2083
113 G A 0.5955
114 Y A 0.8503
115 A A -0.3849
116 N A -1.7326
117 G A -1.5205
118 S A -1.2193
119 G A -1.1060
120 P A -0.9302
121 D A -1.3546
122 H A -1.7338
123 R A -1.7914
124 P A -0.7921
125 Y A -0.4955
126 C A 0.0000
127 W A 0.0000
128 H A -0.4390
129 Y A -0.7692
130 P A 0.0000
131 P A 0.0000
132 K A -2.3047
133 P A -1.5995
134 C A 0.0000
135 G A -0.2933
136 I A 0.5760
137 V A 0.1371
138 A A -0.9250
139 A A 0.0000
140 Q A -2.2170
141 N A -1.8432
142 V A 0.0000
143 C A 0.0000
144 G A 0.0000
145 P A 0.0000
146 V A 0.0000
147 Y A 0.0000
148 C A 0.0000
149 F A 0.0000
150 T A -0.1507
151 P A 0.0000
152 S A -0.5032
153 P A -0.1445
154 V A 0.3929
155 V A 0.1992
156 V A 0.4307
157 G A 0.0000
158 T A 0.0000
159 T A 0.0000
160 D A -1.9055
161 R A -2.0269
162 S A -1.3287
163 G A -1.0109
164 A A -0.7489
165 P A -0.4823
166 T A -0.2225
167 Y A 0.6292
168 N A -0.3548
169 W A -0.2818
170 G A 0.0000
171 E A -2.8089
172 N A -3.1070
173 D A -3.1920
174 T A -2.2176
175 D A 0.0000
176 V A 0.0000
177 F A 0.0000
178 V A -0.0210
179 L A 0.0000
180 N A -1.1580
181 N A -1.0845
182 T A -0.4719
183 R A -0.4109
184 P A -0.0391
185 P A 0.4619
186 L A 1.1018
187 G A -0.0521
188 N A -0.7119
189 W A -0.3240
190 F A 0.0000
191 G A 0.0000
192 C A 0.0000
193 T A 0.0000
194 W A 0.0000
195 M A 0.0000
196 N A -0.6455
197 S A -0.7850
198 S A -0.1712
199 G A 0.3528
200 Y A 0.9540
201 T A -0.0119
202 K A -0.9159
203 V A 0.0000
204 C A 0.0000
205 G A 0.0000
206 A A 0.0000
207 P A -0.8090
208 P A 0.0000
209 C A 0.0000
210 V A 0.7680
211 I A 0.0000
212 G A 0.3264
213 G A 0.2649
214 V A 1.0009
215 G A -0.5428
216 N A -1.6040
217 N A -1.9578
218 T A -1.0634
219 L A 0.0000
220 R A -0.6305
221 C A 0.0000
222 P A 0.0000
223 T A 0.0000
224 D A -0.8701
225 C A 0.0000
226 F A -0.9546
227 R A -2.0821
228 K A -1.2973
229 H A 0.0000
230 P A -1.2079
231 E A -2.1767
232 A A 0.0000
233 T A -1.2003
234 Y A 0.0000
235 S A -0.9084
236 R A -1.6481
237 C A 0.0000
238 G A 0.0000
239 S A 0.0000
240 G A 0.0000
241 P A 0.0000
242 W A 0.0000
243 I A 0.0000
244 T A -0.3127
245 P A -0.6760
246 R A -1.0394
247 C A -0.4118
248 L A 0.0000
249 V A 0.0000
250 H A -0.5065
251 Y A 0.0000
252 P A -0.3866
253 Y A 0.0000
254 R A 0.0000
255 L A 0.3080
256 W A 0.0000
257 H A 0.0000
258 Y A 0.0000
259 P A 0.0798
260 C A -0.1532
261 T A 0.0000
262 V A -0.2186
263 N A -0.8214
264 Y A -0.2191
265 T A 0.4663
266 I A 0.6538
267 F A 0.1532
268 K A -2.1256
269 V A -1.9080
270 R A -2.6884
271 M A -0.5740
272 Y A 0.7234
273 V A 0.0000
274 G A 0.2245
275 G A 0.3645
276 V A 1.4506
277 E A -0.3608
278 H A -1.2073
279 R A -3.0844
280 L A 0.0000
281 E A -1.9388
282 A A 0.0000
283 A A 0.0000
284 C A 0.0000
285 N A -1.0501
286 W A -0.8219
287 T A -1.4498
288 R A -2.5628
289 G A -2.2463
290 E A -2.5623
291 R A -2.5357
292 C A -1.2926
293 N A -1.3137
294 L A -0.6210
295 D A -2.7868
296 D A -2.7966
297 R A -3.4400
298 D A -4.5160
299 R A -4.5535
300 S A -3.4333
301 E A -4.1035
302 R A -3.6259
303 T A -1.7487
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018