Project name: PRTH101

Status: done

Started: 2025-02-21 20:16:40
Settings
Chain sequence(s) A: RDGLLSYTAPVGQTMYLSEAVYLNDSTYDGHTVGGLQYGGLGQLADGVVGLDDFRKRVWPGYDYVGWSNHSFSSGYVEMEFEFDRLRAFQAMQVHCNNMHTLGARLPGGVECRFRRGPAMAWEGEPMRHNLGDPRARAVSVPLGGRVARFLQCRFLFAGPWLLFSEISFISDVVN
H: QVQLVESGGRVVQPGRSLRLSCTASGNRYYMLWVRQAPGKGLEWIGTISYGDTTYYASWAKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARADTGDNGYLGLQLWGQGTLVTVSSASTKGPSVFPLAPGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPK
L: IQMTQSPSSVSASVGDRVTITCQASQSIGSVLAWYQQKPGKAPKLLISGVFDLASGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQYIPYGSSPFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
input PDB
Selected Chain(s) A,H,L
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:50)
Show buried residues

Minimal score value
-3.839
Maximal score value
1.8629
Average score
-0.638
Total score value
-382.1472

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
188 R A -2.1185
189 D A -1.1216
190 G A -0.9275
191 L A -0.3748
192 L A 0.3732
193 S A 0.1324
194 Y A 0.0000
195 T A -0.1691
196 A A 0.0000
197 P A 0.0000
198 V A 0.0000
199 G A 0.0000
200 Q A 0.0000
201 T A 0.0000
202 M A 0.0000
203 Y A 0.2954
204 L A 0.0651
205 S A -0.7500
206 E A -1.7286
207 A A -0.4734
208 V A 0.0000
209 Y A 0.4469
210 L A 0.0000
211 N A -0.4878
212 D A 0.0000
213 S A -0.4294
214 T A -0.7983
215 Y A -1.1229
216 D A -1.9423
217 G A -1.2716
218 H A -1.1509
219 T A -0.2739
220 V A 0.2379
221 G A 0.0000
222 G A 0.0000
223 L A 0.2981
224 Q A 0.0000
225 Y A 0.1464
226 G A -0.5813
227 G A -0.5919
228 L A -0.3740
229 G A 0.0000
230 Q A 0.0000
231 L A 0.0000
232 A A 0.0000
233 D A -1.4396
234 G A -0.4446
235 V A 1.7108
236 V A 1.8629
237 G A 0.9193
238 L A 0.1068
239 D A -1.9138
240 D A -1.5786
241 F A 0.0000
242 R A -1.8300
243 K A -2.2008
248 R A -1.3109
249 V A 0.2369
250 W A 0.4354
251 P A -0.6934
252 G A 0.0000
253 Y A 0.0088
254 D A 0.2389
255 Y A 0.0000
256 V A 0.0000
257 G A 0.0000
258 W A 0.0000
259 S A 0.0000
260 N A -0.7035
261 H A -0.6611
262 S A 0.0000
263 F A 0.0000
264 S A -0.1739
265 S A -0.2388
266 G A -0.2498
267 Y A -0.1203
268 V A 0.0000
269 E A -0.8745
270 M A 0.0000
271 E A -0.9365
272 F A 0.0000
273 E A -1.1071
274 F A 0.0000
275 D A -1.4175
276 R A -2.2455
277 L A -1.1320
278 R A 0.0000
279 A A -0.5721
280 F A 0.0000
281 Q A -0.9032
282 A A -0.3148
283 M A 0.0000
284 Q A -0.5389
285 V A 0.0000
286 H A -0.3086
287 C A 0.0000
288 N A 0.0000
289 N A 0.0000
290 M A -1.0668
291 H A -0.9897
292 T A -0.3896
293 L A -0.0734
294 G A -0.4353
295 A A 0.0000
296 R A -0.6707
297 L A -0.1483
298 P A 0.0000
299 G A -0.4217
300 G A 0.0000
301 V A 0.0000
302 E A 0.0000
303 C A 0.0000
304 R A -1.7272
305 F A 0.0000
306 R A -1.6955
307 R A -2.1442
308 G A -0.9140
309 P A -0.5012
310 A A 0.2191
311 M A 0.4369
312 A A -0.1821
313 W A -1.2396
314 E A -2.5013
315 G A -2.0310
316 E A -2.5971
317 P A -1.9957
318 M A -1.5267
319 R A -2.6347
320 H A -2.0618
321 N A -1.9468
326 L A 0.5222
327 G A -0.4019
328 D A -1.3096
329 P A -1.8666
330 R A -2.8865
331 A A -2.0049
332 R A -2.4455
333 A A -1.0252
334 V A -0.6487
335 S A -0.7472
336 V A 0.0000
337 P A -0.6849
338 L A 0.0000
339 G A -0.9461
340 G A -1.1201
341 R A -0.9927
342 V A -0.7128
343 A A 0.0000
344 R A -1.8466
345 F A 0.0000
346 L A 0.0000
347 Q A 0.0000
348 C A 0.0000
349 R A -0.9412
350 F A 0.0000
351 L A 0.1006
352 F A 0.0789
353 A A -0.0295
354 G A 0.0000
355 P A -0.5314
356 W A 0.0000
357 L A 0.0000
358 L A 0.0000
359 F A 0.0000
360 S A 0.0000
361 E A 0.0000
362 I A 0.0000
363 S A -0.5763
364 F A 0.0000
365 I A 0.3333
366 S A -0.2735
367 D A -1.3374
368 V A -0.3547
369 V A -0.0030
370 N A -1.0227
23 Q H -1.2885
24 V H -0.8439
25 Q H -1.0076
26 L H 0.0000
27 V H 0.5748
28 E H 0.0000
29 S H -0.5657
30 G H -0.6654
31 G H -0.6966
32 R H -1.0529
33 V H 0.2429
34 V H 0.0000
35 Q H -1.6665
36 P H -2.0707
37 G H -2.2515
38 R H -2.8111
39 S H -2.0970
40 L H -1.7490
41 R H -2.1557
42 L H 0.0000
43 S H -0.4754
44 C H 0.0000
45 T H -0.4598
46 A H -0.8299
47 S H -0.7603
48 G H -1.1605
52 N H -2.1515
53 R H -1.8745
54 Y H -0.6302
55 Y H -0.2685
56 M H 0.0000
57 L H 0.0000
58 W H 0.0000
59 V H 0.0000
60 R H -0.8310
61 Q H -1.0832
62 A H -1.2895
63 P H -1.0527
64 G H -1.5188
65 K H -2.4045
66 G H -1.8257
67 L H 0.0000
68 E H -1.8881
69 W H 0.0000
70 I H 0.0000
71 G H 0.0000
72 T H 0.0000
73 I H 0.0000
74 S H -0.7799
75 Y H -0.9782
76 G H -1.7423
77 D H -2.0469
78 T H -0.7463
79 T H 0.1637
80 Y H 1.0382
81 Y H 0.3123
82 A H -0.0634
83 S H -0.1673
84 W H -0.4353
85 A H 0.0000
86 K H -1.6900
87 G H -1.4784
88 R H -1.2359
89 F H 0.0000
90 T H -0.8891
91 I H 0.0000
92 S H -0.8226
93 R H -1.5851
94 D H -2.0867
95 N H -2.7905
96 S H -1.9663
97 K H -2.6019
98 N H -2.4861
99 T H 0.0000
100 L H 0.0000
101 Y H -0.7502
102 L H 0.0000
103 Q H -1.6217
104 M H 0.0000
105 N H -1.7833
106 S H -1.7204
107 L H 0.0000
108 R H -2.6762
109 A H -1.8460
110 E H -2.3109
111 D H 0.0000
112 T H -0.5756
113 A H 0.0000
114 V H 0.1169
115 Y H 0.0000
116 Y H 0.0000
117 C H 0.0000
118 A H 0.0000
119 R H -0.6353
120 A H 0.0000
121 D H -0.3322
122 T H -0.6301
123 G H -1.2310
124 D H -1.9919
125 N H -0.8609
126 G H 0.0000
127 Y H 0.0000
128 L H 0.0000
129 G H 0.0000
130 L H 0.0000
131 Q H -1.1408
132 L H -0.5476
133 W H 0.0000
134 G H 0.0000
135 Q H -1.1838
136 G H -0.5636
137 T H -0.2771
138 L H 0.1811
139 V H 0.0000
140 T H -0.2253
141 V H 0.0000
142 S H -0.7543
143 S H -0.5077
144 A H -0.3651
145 S H -0.4818
146 T H -0.5732
147 K H -1.2393
148 G H -1.3274
149 P H -0.6647
150 S H -0.3587
151 V H 0.0000
152 F H -0.4856
153 P H -0.8407
154 L H 0.0000
155 A H -0.3408
156 P H -0.2765
164 G H -0.5924
165 T H -0.4041
166 A H -0.1863
167 A H 0.0000
168 L H 0.0000
169 G H 0.0000
170 C H 0.0000
171 L H 0.0000
172 V H 0.0000
173 K H -0.2651
174 D H -0.6222
175 Y H 0.0000
176 F H 0.0000
177 P H 0.0000
178 E H -0.6889
179 P H -0.9157
180 V H 0.0000
181 T H -0.7726
182 V H -0.5174
183 S H -0.5342
184 W H 0.0000
185 N H -0.8007
186 S H -0.7664
187 G H -0.6333
188 A H -0.2735
189 L H 0.0083
190 T H -0.1360
191 S H -0.1701
192 G H -0.1848
193 V H 0.1260
194 H H -0.3343
195 T H 0.0466
196 F H 0.0000
197 P H -0.2404
198 A H 0.2472
199 V H 0.6967
200 L H 1.4272
201 Q H 0.3125
202 S H -0.1847
203 S H -0.1275
204 G H 0.1175
205 L H 0.1716
206 Y H 0.5986
207 S H 0.0000
208 L H 0.0000
209 S H 0.0000
210 S H 0.0000
211 V H 0.0000
212 V H 0.0000
213 T H -0.1385
214 V H 0.0000
215 P H -0.3280
216 S H -0.3910
217 S H -0.4825
218 S H -0.4552
219 L H -0.6739
220 G H -1.3646
221 T H -1.0773
222 Q H -1.5095
223 T H -1.3559
224 Y H 0.0000
225 I H -1.0773
226 C H 0.0000
227 N H -1.6298
228 V H 0.0000
229 N H -2.0782
230 H H 0.0000
231 K H -2.7854
232 P H -1.7105
233 S H -1.7981
234 N H -2.5124
235 T H -2.0606
236 K H -2.7648
237 V H -1.5892
238 D H -2.5127
239 K H -1.8805
240 R H -2.0134
241 V H 0.0000
242 E H -2.2838
243 P H -2.1815
244 K H -2.5749
24 I L 1.1276
25 Q L -0.6000
26 M L 0.0000
27 T L -0.5899
28 Q L 0.0000
29 S L -0.6143
30 P L -0.5942
31 S L -0.7787
32 S L -0.6902
33 V L -0.3587
34 S L -0.7582
35 A L 0.0000
36 S L -0.7621
37 V L -0.2464
38 G L -0.8992
39 D L -1.8323
40 R L -2.3120
41 V L 0.0000
42 T L -0.5720
43 I L 0.0000
44 T L -0.6434
45 C L 0.0000
46 Q L -1.5966
47 A L -1.1344
48 S L -0.9604
49 Q L -1.2423
50 S L -1.2362
51 I L 0.0000
52 G L -0.5071
53 S L 0.0234
54 V L 0.0000
55 L L 0.0000
56 A L 0.0000
57 W L 0.0000
58 Y L 0.0000
59 Q L 0.0000
60 Q L 0.0000
61 K L -1.7380
62 P L -1.6286
63 G L -1.5650
64 K L -2.4868
65 A L -1.5679
66 P L 0.0000
67 K L -1.6711
68 L L 0.0000
69 L L 0.0000
70 I L 0.0000
71 S L 0.0000
72 G L 0.0000
73 V L 0.0000
74 F L 1.1340
75 D L 0.0871
76 L L 0.2394
77 A L -0.5698
78 S L -0.5900
79 G L -0.4515
80 V L -0.2692
81 P L -0.2747
82 S L -0.3662
83 R L -0.7575
84 F L 0.0000
85 S L -0.0256
86 G L 0.2712
87 S L -0.2200
88 G L -0.7117
89 S L -0.7712
90 G L -1.1217
91 T L -1.5916
92 D L -2.1525
93 F L 0.0000
94 T L -0.6307
95 L L 0.0000
96 T L -0.6287
97 I L 0.0000
98 S L -1.1340
99 S L -1.0770
100 L L 0.0000
101 Q L -0.9095
102 P L -0.9817
103 E L -1.8939
104 D L 0.0000
105 F L -0.5150
106 A L 0.0000
107 T L -0.8223
108 Y L 0.0000
109 Y L 0.0000
110 C L 0.0000
111 Q L 0.0000
112 Y L 0.2117
113 I L 0.0000
114 P L 0.0000
115 Y L 0.0000
116 G L 0.0000
117 S L 0.5695
118 S L 0.0000
119 P L -0.0663
120 F L 0.0000
121 G L 0.0000
122 G L -1.3619
123 G L -1.0472
124 T L 0.0000
125 K L -1.4028
126 V L 0.0000
127 E L 0.0000
128 I L -0.5945
129 K L -1.3555
130 R L -1.5810
131 T L -0.4100
132 V L 0.3224
133 A L 0.0250
134 A L -0.0900
135 P L -0.1381
136 S L -0.0955
137 V L 0.0000
138 F L 0.2495
139 I L 0.1717
140 F L 0.0000
141 P L -0.7998
142 P L -0.4983
143 S L -1.2901
144 D L -2.5240
145 E L -2.2052
146 Q L 0.0000
147 L L -1.8372
148 K L -2.5536
149 S L -1.5592
150 G L -1.1722
151 T L -1.1280
152 A L 0.0000
153 S L 0.0000
154 V L 0.0000
155 V L 0.0000
156 C L 0.0000
157 L L 0.0000
158 L L 0.0000
159 N L 0.0000
160 N L -0.7192
161 F L 0.0000
162 Y L 0.0000
163 P L -1.2527
164 R L -1.8065
165 E L -2.5178
166 A L -2.0584
167 K L -2.2345
168 V L -1.3911
169 Q L -0.8647
170 W L 0.0000
171 K L -1.0769
172 V L 0.0000
173 D L -2.3482
174 N L -1.8828
175 A L -0.7343
176 L L -0.1988
177 Q L -0.8593
178 S L -0.8602
179 G L -1.1497
180 N L -1.7078
181 S L -1.2978
182 Q L -1.0038
183 E L -1.2350
184 S L 0.0000
185 V L -0.2192
186 T L -0.7686
187 E L -2.0490
188 Q L -1.7797
189 D L -2.0747
190 S L -1.8527
191 K L -2.3883
192 D L -2.1450
193 S L 0.0000
194 T L 0.0000
195 Y L 0.0000
196 S L 0.0000
197 L L 0.0000
198 S L 0.0000
199 S L 0.0000
200 T L 0.0000
201 L L 0.0000
202 T L -0.5010
203 L L -0.6607
204 S L -1.1151
205 K L -2.2085
206 A L -1.9841
207 D L -2.7575
208 Y L 0.0000
209 E L -3.8390
210 K L -3.7445
211 H L -3.4279
212 K L -3.4563
213 V L -1.8506
214 Y L 0.0000
215 A L 0.0000
216 C L 0.0000
217 E L -0.9260
218 V L 0.0000
219 T L -1.2276
220 H L 0.0000
221 Q L -1.4059
222 G L -0.4047
223 L L -0.2203
224 S L -0.4186
225 S L -0.4072
226 P L -0.6391
227 V L -0.0452
228 T L -0.5348
229 K L -0.6748
230 S L -0.5961
231 F L -1.2540
232 N L -2.6364
233 R L -3.0919
234 G L -2.4793
235 E L -2.5026
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Laboratory of Theory of Biopolymers 2018