Project name: 404d43035103e46

Status: done

Started: 2024-12-06 10:27:53
Settings
Chain sequence(s) A: ASPRANDAPIVLLHGFTGWGREEMLGFKYWGGVRGDIEQWLNDNGYRTYTLAVGPLSSNWDRACEAYAQLVGGTVDYGAAHAAKHGHARFGRTYPGLLPELKRGGRVHIIAHSQGGQTARMLVSLLENGSQEEREYAKEHNVSLSPLFEGGHRFVLSVTTIATPHDGTTLVNMVDFTDRFFDLQKAVLEAAAVASNAPYTSEIYDFKLDQWGLRREPGESFDHYFERLKRSPVWTSTDTARYDLSVPGAETLNRWVKASPNTYYLSFSTERTYRGALTGNYYPELGMNAFSAIVCAPFLGSYRNAALGIDSHWLGNDGIVNTISMNGPKRGSNDRIVPYDGTLKKGVWNDMGTYNVDHLEVIGVDPNPSFNIRAFYLRLAEQLASLRP
B: RANDAPIVLLHGFTGWGREEMLGFKYWGGVRGDIEQWLNDNGYRTYTLAVGPLSSNWDRACEAYAQLVGGTVDYGAAHAAKHGHARFGRTYPGLLPELKRGGRVHIIAHSQGGQTARMLVSLLENGSQEEREYAKEHNVSLSPLFEGGHRFVLSVTTIATPHDGTTLVNMVDFTDRFFDLQKAVLEAAAVASNAPYTSEIYDFKLDQWGLRREPGESFDHYFERLKRSPVWTSTDTARYDLSVPGAETLNRWVKASPNTYYLSFSTERTYRGALTGNYYPELGMNAFSAIVCAPFLGSYRNAALGIDSHWLGNDGIVNTISMNGPKRGSNDRIVPYDGTLKKGVWNDMGTYNVDHLEVIGVDPNPSFNIRAFYLRLAEQLASLRP
input PDB
Selected Chain(s) A,B
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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:18)
Show buried residues

Minimal score value
-4.171
Maximal score value
2.2742
Average score
-0.5936
Total score value
-458.8142

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 A A -0.2708
2 S A -0.9142
3 P A -1.3115
4 R A -2.2470
5 A A -1.7438
6 N A 0.0000
7 D A -2.3035
8 A A -1.2967
9 P A 0.0000
10 I A 0.0000
11 V A 0.0000
12 L A 0.0000
13 L A 0.0000
14 H A 0.0000
15 G A 0.0000
16 F A 0.0000
17 T A 0.0000
18 G A 0.0000
19 W A 0.0000
20 G A -1.0117
21 R A -1.5461
22 E A -1.8754
23 E A -0.6948
24 M A 0.0000
25 L A 0.5375
26 G A -0.4714
27 F A 0.0000
28 K A -0.6451
29 Y A 0.0000
30 W A 0.0000
31 G A 0.0000
32 G A 0.0793
33 V A 0.6722
34 R A -0.6129
35 G A -0.6364
36 D A -0.9959
37 I A 0.0000
38 E A -1.4227
39 Q A -2.0858
40 W A 0.0000
41 L A 0.0000
42 N A -2.6431
43 D A -3.1869
44 N A -2.7383
45 G A -2.2753
46 Y A -2.0372
47 R A -2.0537
48 T A 0.0000
49 Y A -0.0677
50 T A 0.0606
51 L A 0.0000
52 A A -0.2382
53 V A 0.0000
54 G A 0.0000
55 P A 0.0000
56 L A 0.0000
57 S A 0.0000
58 S A 0.0000
59 N A 0.0000
60 W A 0.1218
61 D A 0.0000
62 R A 0.0000
63 A A 0.0000
64 C A 0.0000
65 E A 0.0000
66 A A 0.0000
67 Y A 0.0000
68 A A 0.0000
69 Q A -0.1184
70 L A 0.0000
71 V A 0.0000
72 G A -0.2241
73 G A -0.4746
74 T A -0.0509
75 V A 0.0000
76 D A 0.2726
77 Y A 0.0000
78 G A 0.0000
79 A A -0.2358
80 A A 0.0000
81 H A 0.0000
82 A A 0.0000
83 A A -1.0624
84 K A -1.9408
85 H A -1.3549
86 G A -1.0946
87 H A 0.0000
88 A A -0.0180
89 R A 0.4217
90 F A 1.1452
91 G A 0.0188
92 R A -0.5292
93 T A -0.2354
94 Y A -0.1590
95 P A -0.1992
96 G A -0.1619
97 L A 0.4090
98 L A 0.0000
99 P A -1.4484
100 E A -2.6455
101 L A 0.0000
102 K A -3.2093
103 R A -3.3222
104 G A -2.5090
105 G A -2.2024
106 R A -2.0869
107 V A 0.0000
108 H A 0.0000
109 I A 0.0000
110 I A 0.0000
111 A A 0.0000
112 H A 0.0000
113 S A 0.0000
114 Q A 0.0000
115 G A 0.0000
116 G A 0.0000
117 Q A 0.0000
118 T A 0.0000
119 A A 0.0000
120 R A 0.0000
121 M A 0.0000
122 L A 0.0000
123 V A 0.0000
124 S A 0.0000
125 L A 0.0000
126 L A 0.0000
127 E A -2.1463
128 N A -2.4379
129 G A -2.2588
130 S A 0.0000
131 Q A -3.3112
132 E A -3.1324
133 E A 0.0000
134 R A -3.3384
135 E A -4.1028
136 Y A -2.8535
137 A A -2.6754
138 K A -3.6614
139 E A -3.5860
140 H A -2.5581
141 N A -2.4640
142 V A -0.7165
143 S A -0.2992
144 L A -0.3361
145 S A -0.3781
146 P A -0.9169
147 L A 0.0000
148 F A 0.0000
149 E A -2.6733
150 G A -2.5210
151 G A -2.0178
152 H A -2.3334
153 R A -2.8301
154 F A 0.0000
155 V A 0.0000
156 L A 0.0000
157 S A 0.0000
158 V A 0.0000
159 T A 0.0000
160 T A 0.0000
161 I A 0.0000
162 A A 0.0000
163 T A 0.0000
164 P A 0.0000
165 H A 0.0000
166 D A 0.0000
167 G A 0.0000
168 T A 0.0000
169 T A 0.0000
170 L A 0.0000
171 V A -0.0770
172 N A -0.1722
173 M A 0.4011
174 V A 1.1133
175 D A -0.3693
176 F A 0.0000
177 T A -1.2297
178 D A -1.6565
179 R A -1.0965
180 F A 0.0000
181 F A 0.0000
182 D A -1.1546
183 L A 0.0000
184 Q A 0.0000
185 K A -1.1407
186 A A -0.7876
187 V A 0.0000
188 L A 0.0000
189 E A -1.0789
190 A A -0.1666
191 A A 0.0000
192 A A 0.0000
193 V A 0.8878
194 A A 0.5084
195 S A -0.0175
196 N A -0.6691
197 A A -0.3402
198 P A -0.3771
199 Y A -0.0860
200 T A -0.1351
201 S A 0.3703
202 E A 0.0000
203 I A 1.3401
204 Y A 0.0000
205 D A -0.8535
206 F A 0.0000
207 K A -1.2190
208 L A 0.0000
209 D A -1.6315
210 Q A 0.0000
211 W A -0.8158
212 G A -1.1923
213 L A -1.6530
214 R A -3.0663
215 R A -2.7171
216 E A -2.9407
217 P A -1.7721
218 G A -1.2586
219 E A -1.8126
220 S A -1.2669
221 F A 0.0000
222 D A -1.7475
223 H A -2.2866
224 Y A 0.0000
225 F A 0.0000
226 E A -3.0678
227 R A -2.6194
228 L A 0.0000
229 K A -2.2036
230 R A -2.6161
231 S A 0.0000
232 P A -0.6665
233 V A 0.0000
234 W A 0.0000
235 T A -0.7025
236 S A -0.2935
237 T A -0.2030
238 D A 0.0000
239 T A 0.0000
240 A A 0.0000
241 R A -0.5981
242 Y A -0.0916
243 D A -0.3034
244 L A 0.0000
245 S A -0.3071
246 V A 0.0000
247 P A -0.3484
248 G A 0.0000
249 A A 0.0000
250 E A -1.2280
251 T A -0.8697
252 L A 0.0000
253 N A 0.0000
254 R A -2.4570
255 W A -0.9268
256 V A 0.0000
257 K A -2.2401
258 A A -1.6482
259 S A 0.0000
260 P A -1.2897
261 N A -1.6721
262 T A 0.0000
263 Y A -0.9120
264 Y A 0.0000
265 L A 0.0000
266 S A 0.0000
267 F A 0.0000
268 S A 0.0000
269 T A 0.0000
270 E A -1.1459
271 R A 0.0000
272 T A -0.8568
273 Y A 0.0000
274 R A -1.7126
275 G A 0.0000
276 A A 0.1597
277 L A 1.1495
278 T A 0.2947
279 G A -0.3263
280 N A -0.7380
281 Y A -0.7301
282 Y A -0.6750
283 P A -0.1290
284 E A -0.5961
285 L A 0.0123
286 G A -0.3494
287 M A 0.0000
288 N A 0.0118
289 A A 0.6131
290 F A 0.8026
291 S A 0.0000
292 A A 1.1234
293 I A 2.2742
294 V A 1.3486
295 C A 0.0000
296 A A 0.0000
297 P A 0.3569
298 F A 0.5016
299 L A 0.0000
300 G A 0.0000
301 S A -0.3347
302 Y A -0.5924
303 R A -1.4919
304 N A -0.9186
305 A A -0.4741
306 A A -0.0341
307 L A 0.1210
308 G A -0.6462
309 I A 0.0000
310 D A -1.6488
311 S A -1.4015
312 H A -1.3745
313 W A 0.0000
314 L A 0.0000
315 G A -0.7038
316 N A 0.0000
317 D A 0.0000
318 G A 0.0000
319 I A 0.0000
320 V A 0.0000
321 N A 0.0000
322 T A -0.1304
323 I A 0.2000
324 S A 0.0000
325 M A 0.0000
326 N A -0.2328
327 G A 0.0000
328 P A 0.0000
329 K A -1.9148
330 R A -1.6217
331 G A -1.7783
332 S A -2.4658
333 N A -2.7467
334 D A -2.3508
335 R A -2.1721
336 I A -0.7913
337 V A -0.4009
338 P A -0.3991
339 Y A -0.5251
340 D A -1.8248
341 G A -1.2624
342 T A -0.8471
343 L A 0.0000
344 K A -1.4703
345 K A -1.9521
346 G A -1.7074
347 V A 0.0000
348 W A 0.0000
349 N A 0.0000
350 D A -0.2969
351 M A -0.1679
352 G A -0.0258
353 T A -0.2942
354 Y A -0.2929
355 N A -1.3409
356 V A 0.0000
357 D A 0.0000
358 H A 0.0000
359 L A -0.0012
360 E A 0.0000
361 V A 0.0000
362 I A 0.0000
363 G A 0.0000
364 V A 0.0000
365 D A -0.2317
366 P A -0.3513
367 N A 0.0000
368 P A -0.5845
369 S A -0.6526
370 F A 0.0000
371 N A -1.9259
372 I A 0.0000
373 R A -2.4147
374 A A -1.6018
375 F A -1.2247
376 Y A 0.0000
377 L A -1.5776
378 R A -2.3525
379 L A 0.0000
380 A A 0.0000
381 E A -2.1612
382 Q A -1.5097
383 L A 0.0000
384 A A 0.0000
385 S A -1.7503
386 L A 0.0000
387 R A -2.1751
388 P A -1.3432
1004 R B -2.8136
1005 A B -1.9653
1006 N B 0.0000
1007 D B -2.5086
1008 A B -1.3072
1009 P B 0.0000
1010 I B 0.0000
1011 V B 0.0000
1012 L B 0.0000
1013 L B 0.0000
1014 H B 0.0000
1015 G B 0.0000
1016 F B 0.0000
1017 T B 0.0000
1018 G B 0.0000
1019 W B 0.0000
1020 G B -1.0934
1021 R B -1.4259
1022 E B -1.9533
1023 E B -1.2881
1024 M B 0.0000
1025 L B 0.7399
1026 G B -0.2216
1027 F B 0.2832
1028 K B -0.3954
1029 Y B 0.0000
1030 W B 0.0000
1031 G B 0.0000
1032 G B 0.3837
1033 V B 1.2051
1034 R B -0.4073
1035 G B -0.4725
1036 D B -0.8339
1037 I B 0.0000
1038 E B -1.1790
1039 Q B -1.8122
1040 W B -1.8759
1041 L B 0.0000
1042 N B -2.4627
1043 D B -2.9934
1044 N B -2.5957
1045 G B -2.0822
1046 Y B -2.0577
1047 R B -2.0459
1048 T B 0.0000
1049 Y B -0.0294
1050 T B 0.0819
1051 L B 0.0000
1052 A B -0.1830
1053 V B 0.0000
1054 G B 0.0000
1055 P B 0.0000
1056 L B 0.0000
1057 S B 0.0000
1058 S B 0.0000
1059 N B 0.0000
1060 W B 0.0980
1061 D B 0.0000
1062 R B 0.0000
1063 A B 0.0000
1064 C B 0.0000
1065 E B 0.0000
1066 A B 0.0000
1067 Y B 0.0711
1068 A B 0.0000
1069 Q B 0.0000
1070 L B 0.0000
1071 V B 0.0000
1072 G B -0.1810
1073 G B -0.4082
1074 T B -0.0286
1075 V B 0.0000
1076 D B 0.0000
1077 Y B 0.0000
1078 G B 0.0000
1079 A B -0.3087
1080 A B 0.0000
1081 H B 0.0000
1082 A B 0.0000
1083 A B -0.9338
1084 K B -1.7722
1085 H B -1.2157
1086 G B 0.0000
1087 H B 0.0000
1088 A B 0.3792
1089 R B 0.4222
1090 F B 1.0687
1091 G B -0.0108
1092 R B -0.5365
1093 T B -0.2436
1094 Y B -0.1239
1095 P B -0.1888
1096 G B -0.0780
1097 L B 0.4845
1098 L B 0.0000
1099 P B -1.3247
1100 E B -2.2737
1101 L B 0.0000
1102 K B -2.9717
1103 R B -3.1528
1104 G B -2.4038
1105 G B -2.1459
1106 R B -1.8854
1107 V B 0.0000
1108 H B 0.0000
1109 I B 0.0000
1110 I B 0.0000
1111 A B 0.0000
1112 H B 0.0000
1113 S B 0.0000
1114 Q B 0.0000
1115 G B 0.0000
1116 G B 0.0000
1117 Q B 0.0000
1118 T B 0.0000
1119 A B 0.0000
1120 R B 0.0000
1121 M B 0.0000
1122 L B 0.0000
1123 V B 0.0000
1124 S B 0.0000
1125 L B 0.0000
1126 L B 0.0000
1127 E B -1.7709
1128 N B -2.1931
1129 G B 0.0000
1130 S B 0.0000
1131 Q B -3.1424
1132 E B -3.1091
1133 E B 0.0000
1134 R B -3.4233
1135 E B -4.1710
1136 Y B -2.9871
1137 A B -2.7800
1138 K B -3.8485
1139 E B -3.8953
1140 H B -2.9538
1141 N B -2.8273
1142 V B -0.9054
1143 S B -0.3794
1144 L B -0.4916
1145 S B -0.3333
1146 P B -0.6631
1147 L B 0.0000
1148 F B 0.0000
1149 E B -2.1734
1150 G B -2.0450
1151 G B -1.6618
1152 H B -1.8217
1153 R B -2.2136
1154 F B -1.6322
1155 V B 0.0000
1156 L B 0.0000
1157 S B 0.0000
1158 V B 0.0000
1159 T B 0.0000
1160 T B 0.0000
1161 I B 0.0000
1162 A B 0.0000
1163 T B 0.0000
1164 P B 0.0000
1165 H B 0.0000
1166 D B 0.0000
1167 G B 0.0000
1168 T B 0.0000
1169 T B 0.0000
1170 L B 0.0000
1171 V B 0.0519
1172 N B 0.0269
1173 M B 0.0000
1174 V B 0.9623
1175 D B -0.6421
1176 F B 0.0000
1177 T B -1.2547
1178 D B -2.1821
1179 R B -1.3594
1180 F B 0.0000
1181 F B 0.0000
1182 D B -1.1423
1183 L B 0.0000
1184 Q B 0.0000
1185 K B -1.2247
1186 A B -0.8430
1187 V B 0.0000
1188 L B 0.0000
1189 E B -1.8571
1190 A B -0.6329
1191 A B 0.0000
1192 A B -0.3634
1193 V B 0.0000
1194 A B -0.9999
1195 S B -1.4492
1196 N B -1.7014
1197 A B -0.8895
1198 P B -0.9935
1199 Y B -0.7840
1200 T B -0.9588
1201 S B -1.3595
1202 E B -2.1043
1203 I B 0.0000
1204 Y B 0.0000
1205 D B -1.2342
1206 F B 0.0000
1207 K B -0.9668
1208 L B 0.0000
1209 D B -1.4317
1210 Q B 0.0000
1211 W B 0.0000
1212 G B -0.8370
1213 L B -1.3159
1214 R B -2.2150
1215 R B 0.0000
1216 E B -2.6542
1217 P B -1.7181
1218 G B -1.0625
1219 E B 0.0000
1220 S B -1.3994
1221 F B 0.0000
1222 D B -2.1753
1223 H B -2.4940
1224 Y B 0.0000
1225 F B 0.0000
1226 E B -3.1685
1227 R B -2.5848
1228 L B 0.0000
1229 K B -2.2024
1230 R B -2.5885
1231 S B 0.0000
1232 P B -0.7676
1233 V B 0.0000
1234 W B 0.0000
1235 T B -0.5596
1236 S B 0.0000
1237 T B -0.1071
1238 D B 0.0000
1239 T B 0.0000
1240 A B 0.0000
1241 R B -0.4278
1242 Y B -0.1187
1243 D B -0.3328
1244 L B 0.0000
1245 S B -0.2619
1246 V B 0.0000
1247 P B -0.3803
1248 G B 0.0000
1249 A B 0.0000
1250 E B -1.3477
1251 T B -0.9620
1252 L B 0.0000
1253 N B 0.0000
1254 R B -2.5096
1255 W B -0.9626
1256 V B 0.0000
1257 K B -2.2411
1258 A B -1.6835
1259 S B 0.0000
1260 P B -1.3535
1261 N B -1.5351
1262 T B 0.0000
1263 Y B 0.0000
1264 Y B 0.0000
1265 L B 0.0000
1266 S B 0.0000
1267 F B 0.0000
1268 S B 0.0000
1269 T B 0.0000
1270 E B -0.6875
1271 R B 0.0000
1272 T B -0.2518
1273 Y B 0.1126
1274 R B -1.2638
1275 G B -0.3115
1276 A B 0.3422
1277 L B 1.2035
1278 T B 0.2020
1279 G B -0.4148
1280 N B -0.5244
1281 Y B -0.4434
1282 Y B 0.1122
1283 P B 0.1904
1284 E B -0.4001
1285 L B 0.9869
1286 G B -0.0431
1287 M B 0.0000
1288 N B 0.0753
1289 A B 0.7216
1290 F B 0.7863
1291 S B 0.0000
1292 A B 1.1724
1293 I B 2.2675
1294 V B 1.3440
1295 C B 0.0000
1296 A B 0.0000
1297 P B 0.6427
1298 F B 0.4924
1299 L B 0.0000
1300 G B 0.0000
1301 S B -0.4063
1302 Y B -0.6657
1303 R B -1.7130
1304 N B -1.0949
1305 A B -0.5784
1306 A B -0.0681
1307 L B -0.1640
1308 G B -0.7630
1309 I B 0.0000
1310 D B -1.9669
1311 S B -1.5441
1312 H B -1.4510
1313 W B 0.0000
1314 L B 0.0000
1315 G B -0.3455
1316 N B 0.0000
1317 D B 0.0000
1318 G B 0.0000
1319 I B 0.0000
1320 V B 0.0000
1321 N B 0.0000
1322 T B -0.0133
1323 I B 0.2038
1324 S B 0.0000
1325 M B 0.0000
1326 N B -0.2609
1327 G B 0.0000
1328 P B 0.0000
1329 K B -1.8774
1330 R B -1.6694
1331 G B -1.9080
1332 S B -2.5010
1333 N B -2.7433
1334 D B -2.3409
1335 R B -2.1341
1336 I B -0.7304
1337 V B -0.3278
1338 P B -0.3395
1339 Y B -0.4650
1340 D B -1.7813
1341 G B -1.2291
1342 T B -0.9582
1343 L B -1.0813
1344 K B -1.6009
1345 K B -2.4832
1346 G B -1.8586
1347 V B 0.0000
1348 W B 0.0000
1349 N B 0.0000
1350 D B -0.3124
1351 M B 0.0000
1352 G B -0.1820
1353 T B -0.4082
1354 Y B -0.5058
1355 N B -1.3924
1356 V B 0.0000
1357 D B 0.0000
1358 H B 0.0000
1359 L B 0.0348
1360 E B 0.0000
1361 V B 0.0000
1362 I B 0.0000
1363 G B 0.0000
1364 V B 0.0000
1365 D B -0.0745
1366 P B -0.1826
1367 N B 0.0000
1368 P B -0.7342
1369 S B -0.7710
1370 F B -1.0589
1371 N B -1.8887
1372 I B 0.0000
1373 R B -2.3096
1374 A B -1.3557
1375 F B 0.0000
1376 Y B 0.0000
1377 L B -1.2309
1378 R B -1.5896
1379 L B 0.0000
1380 A B 0.0000
1381 E B -2.5306
1382 Q B -1.4797
1383 L B 0.0000
1384 A B 0.0000
1385 S B -2.0203
1386 L B 0.0000
1387 R B -2.4058
1388 P B -1.5398
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Laboratory of Theory of Biopolymers 2018