Project name: 1N8Z_Herceptin_Fab_Solubility

Status: done

Started: 2026-05-14 15:37:55
Settings
Chain sequence(s) C: TQVCTGTDMKLRLPASPETHLDMLRHLYQGCQVVQGNLELTYLPTNASLSFLQDIQEVQGYVLIAHNQVRQVPLQRLRIVRGTQLFEDNYALAVLDNGDPLSPGGLRELQLRSLTEILKGGVLIQRNPQLCYQDTILWKDIFHKNNQLALTLIDTNRSRACHPCSPMCKGSRCWGESSEDCQSLTRTVCAGGCARCKGPLPTDCCHEQCAAGCTGPKHSDCLACLHFNHSGICELHCPALVTYNTDTFESMPNPEGRYTFGASCVTACPYNYLSTDVGSCTLVCPLHNQEVTATQRCEKCSKPCARVCYGLGMEHLREVRAVTSANIQEFAGCKKIFGSLAFLPESFDSNTAPLQPEQLQVFETLEEITGYLYISAWPDSLPDLSVFQNLQVIRGRILHNGAYSLTLQGLGISWLGLRSLRELGSGLALIHHNTHLCFVHTVPWDQLFRNPHQALLHTANRPEDECVGEGLACHQLCARGHCWGPGPTQCVNCSQFLRGQECVEECRVLQGLPREYVNARHCLPCHPECQPQNGSVTCFGPEADQCVACAHYKDPPFCVARCPSIWKFPDEEGACQPCPIN
B: EVQLVESGGGLVQPGGSLRLSCAASGFNIKDTYIHWVRQAPGKGLEWVARIYPTNGYTRYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCSRWGGDGFYAMDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP
input PDB
Selected Chain(s) B,C
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]                                                (00:00:09)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:09)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:09)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:09)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:09)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:01)
Show buried residues

Minimal score value
-3.6414
Maximal score value
2.353
Average score
-0.6229
Total score value
-498.944

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 E B -2.0074
2 V B -1.2642
3 Q B -1.2006
4 L B 0.0000
5 V B 0.3307
6 E B 0.0000
7 S B -0.5643
8 G B -0.8585
9 G B -0.7176
10 G B -0.4161
11 L B -0.1966
12 V B 0.0000
13 Q B -1.6845
14 P B -1.5271
15 G B -1.5006
16 G B -1.2255
17 S B -1.3362
18 L B -1.1477
19 R B -1.9712
20 L B 0.0000
21 S B -0.4399
22 C B 0.0000
23 A B -0.3201
24 A B 0.0000
25 S B -0.9782
26 G B -1.1250
27 F B -1.0692
28 N B -1.6676
29 I B 0.0000
30 K B -2.2520
31 D B -2.7159
32 T B 0.0000
33 Y B -0.4753
34 I B 0.0000
35 H B 0.0000
36 W B 0.0000
37 V B 0.0000
38 R B 0.0000
39 Q B -0.5105
40 A B -1.0872
41 P B -1.0755
42 G B -1.4242
43 K B -2.0865
44 G B -0.9215
45 L B 0.5744
46 E B -0.2159
47 W B 0.2798
48 V B 0.0000
49 A B 0.0000
50 R B 0.0000
51 I B 0.0000
52 Y B -0.6704
53 P B 0.0000
54 T B -1.2540
55 N B -1.1367
56 G B -0.9347
57 Y B -0.2547
58 T B -0.7794
59 R B -2.0802
60 Y B -1.7119
61 A B -1.7186
62 D B -2.6177
63 S B -1.7559
64 V B 0.0000
65 K B -2.8061
66 G B -1.7402
67 R B -1.3297
68 F B 0.0000
69 T B -1.0605
70 I B 0.0000
71 S B -0.1539
72 A B -0.7601
73 D B -1.2845
74 T B -1.3642
75 S B -1.4199
76 K B -2.1183
77 N B -1.5504
78 T B 0.0000
79 A B 0.0000
80 Y B -0.4811
81 L B 0.0000
82 Q B -1.2166
83 M B 0.0000
84 N B -1.4926
85 S B -1.3408
86 L B 0.0000
87 R B -2.4684
88 A B -1.7693
89 E B -2.2583
90 D B 0.0000
91 T B -0.7695
92 A B 0.0000
93 V B 0.3348
94 Y B 0.0000
95 Y B 0.3032
96 C B 0.0000
97 S B 0.0000
98 R B -0.0698
99 W B -0.1599
100 G B 0.0000
101 G B -0.8129
102 D B -1.5702
103 G B 0.0000
104 F B 0.6164
105 Y B 0.2432
106 A B 0.3648
107 M B 0.2713
108 D B -0.2175
109 Y B -0.1905
110 W B 0.2179
111 G B -0.2103
112 Q B -0.9438
113 G B -0.2876
114 T B -0.1319
115 L B 0.0935
116 V B 0.0000
117 T B 0.0000
118 V B 0.0000
119 S B -0.8460
120 S B -0.7340
121 A B -0.5323
122 S B -0.7037
123 T B -0.8545
124 K B -1.5747
125 G B -1.7599
126 P B -0.8648
127 S B -0.2854
128 V B 0.0000
129 F B 1.0717
130 P B 0.3848
131 L B 0.7800
132 A B -0.3198
133 P B 0.0000
134 S B -0.8459
135 S B -1.1572
136 K B -1.8834
137 S B -0.9702
138 T B -1.0078
139 S B -0.8989
140 G B -0.8523
141 G B -0.8989
142 T B -0.6424
143 A B 0.0000
144 A B -0.1601
145 L B 0.0000
146 G B 0.0000
147 C B 0.0000
148 L B 0.7508
149 V B 0.0000
150 K B -0.4930
151 D B -1.1037
152 Y B 0.0000
153 F B 0.0000
154 P B 0.0000
155 E B -0.4152
156 P B -0.6301
157 V B -0.4221
158 T B -0.5054
159 V B -0.1939
160 S B -0.3280
161 W B 0.0000
162 N B -0.7565
163 S B -0.6341
164 G B -0.4988
165 A B -0.2405
166 L B -0.0197
167 T B -0.2970
168 S B -0.3608
169 G B -0.4463
170 V B 0.0401
171 H B -0.4028
172 T B 0.2271
173 F B 0.9214
174 P B 0.6635
175 A B 1.2022
176 V B 2.3530
177 L B 1.8208
178 Q B 0.4623
179 S B -0.0032
180 S B -0.3201
181 G B 0.0632
182 L B -0.0408
183 Y B 0.5900
184 S B 0.0000
185 L B 0.0000
186 S B 0.6457
187 S B 0.0000
188 V B 0.4776
189 V B 0.0000
190 T B -0.2125
191 V B 0.0000
192 P B -0.5898
193 S B -0.6198
194 S B -0.5260
195 S B -0.4979
196 L B -0.5972
197 G B -0.9362
198 T B -0.6594
199 Q B -1.0819
200 T B -0.9774
201 Y B 0.0000
202 I B -1.2391
203 C B 0.0000
204 N B 0.0000
205 V B 0.0000
206 N B -1.7263
207 H B 0.0000
208 K B -2.6900
209 P B -1.6225
210 S B -1.9304
211 N B -2.4176
212 T B -2.0803
213 K B -2.6952
214 V B -1.8039
215 D B -2.6124
216 K B -2.1534
217 K B -2.2220
218 V B 0.0000
219 E B -1.7071
220 P B -0.7915
1 T C -0.7673
2 Q C -1.3245
3 V C -0.0877
4 C C 0.0000
5 T C -0.1151
6 G C 0.0000
7 T C 0.0000
8 D C -1.8458
9 M C 0.0000
10 K C -1.6557
11 L C -0.5524
12 R C -1.2466
13 L C 0.6559
14 P C 0.1242
15 A C -0.2032
16 S C -0.5851
17 P C -0.9437
18 E C -2.1820
19 T C 0.0000
20 H C 0.0000
21 L C -1.3309
22 D C -2.1410
23 M C 0.0000
24 L C 0.0000
25 R C -2.7238
26 H C -1.8671
27 L C 0.0000
28 Y C 0.0000
29 Q C -2.4299
30 G C -1.7123
31 C C 0.0000
32 Q C -1.4208
33 V C -0.3229
34 V C 0.0000
35 Q C -0.1116
36 G C -0.4946
37 N C 0.0000
38 L C 0.0000
39 E C 0.0000
40 L C 0.0000
41 T C 0.0000
42 Y C 0.2192
43 L C 0.0000
44 P C -0.8602
45 T C -1.3656
46 N C -1.5030
47 A C -0.9840
48 S C -0.8549
49 L C 0.0000
50 S C -1.0111
51 F C -1.4900
52 L C 0.0000
53 Q C -1.9950
54 D C -2.2516
55 I C 0.0000
56 Q C -1.4989
57 E C 0.0000
58 V C 0.0000
59 Q C 0.0000
60 G C 0.0000
61 Y C 0.0000
62 V C 0.0000
63 L C 0.0000
64 I C 0.0000
65 A C 0.0000
66 H C -0.7595
67 N C 0.0000
68 Q C -1.4761
69 V C 0.0000
70 R C -1.9586
71 Q C -1.9239
72 V C 0.0000
73 P C -1.1358
74 L C 0.0000
75 Q C -1.7097
76 R C -2.5401
77 L C 0.0000
78 R C -0.9541
79 I C 0.0000
80 V C 0.0000
81 R C 0.0000
82 G C 0.0000
83 T C -0.6414
84 Q C -1.3614
85 L C -1.6716
86 F C 0.0000
87 E C -3.0860
88 D C -3.1223
89 N C -2.4589
90 Y C 0.0000
91 A C 0.0000
92 L C 0.0000
93 A C 0.0000
94 V C 0.0000
95 L C 0.0000
96 D C -1.6814
97 N C 0.0000
98 G C -1.6316
99 D C -1.5891
100 P C -0.3806
101 L C 1.0505
111 S C -0.4556
112 P C -0.8374
113 G C 0.0000
114 G C 0.0000
115 L C 0.0000
116 R C -1.6866
117 E C -1.3732
118 L C 0.0000
119 Q C -1.3537
120 L C 0.0000
121 R C -1.2762
122 S C -1.0160
123 L C 0.0000
124 T C 0.0000
125 E C 0.0000
126 I C 0.0000
127 L C -1.0988
128 K C -1.9580
129 G C -1.0950
130 G C 0.0000
131 V C 0.0000
132 L C 0.0000
133 I C 0.0000
134 Q C -1.7886
135 R C -2.8160
136 N C 0.0000
137 P C -1.8311
138 Q C 0.0000
139 L C 0.0000
140 C C 0.0000
141 Y C 0.0000
142 Q C 0.0000
143 D C -1.7481
144 T C -1.1402
145 I C 0.0000
146 L C -0.8096
147 W C 0.0000
148 K C -1.8213
149 D C 0.0000
150 I C 0.0000
151 F C 0.0000
152 H C -1.7798
153 K C -2.5453
154 N C -2.1481
155 N C 0.0000
156 Q C -1.0236
157 L C 0.6863
158 A C 0.1777
159 L C 1.1150
160 T C 0.7682
161 L C 1.0431
162 I C -0.1843
163 D C -1.4405
164 T C -1.7738
165 N C -2.2205
166 R C -1.7303
167 S C -0.8964
168 R C -0.8974
169 A C -0.5254
170 C C -0.7216
171 H C -1.2815
172 P C -1.0718
173 C C -1.0633
174 S C -1.0405
175 P C -0.3973
176 M C 0.0948
177 C C 0.0000
178 K C -1.7166
179 G C -1.1516
180 S C -1.0764
181 R C -1.2138
182 C C 0.0000
183 W C 0.0000
184 G C 0.0000
185 E C -2.3862
186 S C -1.5767
187 S C -1.2198
188 E C -2.1451
189 D C 0.0000
190 C C -1.1869
191 Q C 0.0000
192 S C -0.6512
193 L C -0.5478
194 T C 0.0000
195 R C -0.8563
196 T C -0.3402
197 V C 0.2219
198 C C 0.0110
199 A C 0.0442
200 G C -0.4674
201 G C -0.6519
202 C C -0.7415
203 A C -1.0166
204 R C 0.0000
205 C C 0.0000
206 K C -1.4103
207 G C -0.5142
208 P C 0.0954
209 L C 0.8733
210 P C 0.0339
211 T C -0.0613
212 D C -0.4178
213 C C -0.7869
214 C C -1.4240
215 H C -1.9714
216 E C -2.1888
217 Q C -1.2985
218 C C 0.0000
219 A C 0.0000
220 A C 0.0000
221 G C 0.0000
222 C C 0.0000
223 T C -0.7703
224 G C 0.0000
225 P C -1.7976
226 K C -2.4748
227 H C -1.9864
228 S C -1.2821
229 D C -1.1330
230 C C -0.7090
231 L C 0.2116
232 A C 0.0000
233 C C 0.0000
234 L C -0.2307
235 H C -0.4105
236 F C -0.4267
237 N C -0.8446
238 H C -0.6356
239 S C -0.4929
240 G C -0.6996
241 I C -0.5512
242 C C 0.0000
243 E C -0.8488
244 L C -0.0814
245 H C -0.8060
246 C C 0.0000
247 P C -0.7110
248 A C 0.0106
249 L C -0.0653
250 V C 0.1733
251 T C 0.4472
252 Y C 0.9499
253 N C 0.0552
254 T C -0.4553
255 D C -1.4456
256 T C -0.3652
257 F C 0.9794
258 E C -0.4753
259 S C 0.1299
260 M C 0.4153
261 P C -0.2970
262 N C -0.6865
263 P C -1.2191
264 E C -2.0607
265 G C -1.0328
266 R C -0.7802
267 Y C 0.0000
268 T C -0.0786
269 F C 0.0000
270 G C -0.3260
271 A C -0.4502
272 S C -0.5672
273 C C -0.3902
274 V C -0.0232
275 T C -0.2880
276 A C 0.2851
277 C C 0.3894
278 P C 0.7494
279 Y C 1.1297
280 N C 0.0000
281 Y C 0.8313
282 L C 0.0000
283 S C -0.4117
284 T C 0.0000
285 D C -1.7007
286 V C 0.8290
287 G C 0.0000
288 S C 0.1538
289 C C 0.3406
290 T C 0.6908
291 L C 1.4907
292 V C 2.2480
293 C C 0.5651
294 P C 0.4119
295 L C 0.9662
296 H C -0.9653
297 N C -1.4421
298 Q C -1.1426
299 E C -0.7092
300 V C -0.1649
301 T C -0.0858
302 A C -0.0996
306 T C -0.0119
307 Q C -0.4224
308 R C -1.4672
309 C C 0.0000
310 E C -2.8710
311 K C -3.0504
312 C C -1.8541
313 S C -1.7659
314 K C -2.0107
315 P C -1.5710
316 C C -1.1017
317 A C -1.1603
318 R C -1.4922
319 V C -0.4332
320 C C -0.5794
321 Y C -0.6087
322 G C 0.0000
323 L C 0.0000
324 G C -1.8842
325 M C -1.7454
326 E C -2.9339
327 H C -2.5613
328 L C 0.0000
329 R C -3.6414
330 E C -3.2816
331 V C -2.0671
332 R C -2.2843
333 A C 0.0000
334 V C 0.0000
335 T C -0.5143
336 S C -0.5519
337 A C -0.3496
338 N C 0.0000
339 I C 0.0000
340 Q C -1.8853
341 E C -1.5473
342 F C 0.0000
343 A C -1.3712
344 G C -1.3292
345 C C -1.6578
346 K C -2.7962
347 K C -1.8354
348 I C 0.0000
349 F C 0.3582
350 G C 0.0000
351 S C 0.0000
352 L C 0.0000
353 A C 0.0000
354 F C 0.0000
355 L C -0.5464
356 P C -0.9132
357 E C -1.3938
358 S C 0.0000
359 F C -1.0714
360 D C -2.0550
365 S C -1.2409
366 N C -1.6425
367 T C -0.9906
368 A C -0.7269
369 P C -1.0067
370 L C 0.0000
371 Q C -1.7556
372 P C -1.9384
373 E C -2.6748
374 Q C -2.2529
375 L C 0.0000
376 Q C -2.5010
377 V C -1.6425
378 F C 0.0000
379 E C -2.5405
380 T C -2.1503
381 L C 0.0000
382 E C -2.8898
383 E C -1.8134
384 I C 0.0000
385 T C 0.0000
386 G C 0.0000
387 Y C 0.2589
388 L C 0.0000
389 Y C 0.1666
390 I C 0.0000
391 S C -0.3518
392 A C -0.7033
393 W C 0.0000
394 P C -1.4871
395 D C -1.9337
396 S C -1.0360
397 L C -0.6572
398 P C -0.5404
399 D C 0.0000
400 L C 0.0000
401 S C -0.5352
402 V C -1.0243
403 F C 0.0000
404 Q C -1.2666
405 N C -1.9979
406 L C 0.0000
407 Q C -2.0166
408 V C 0.0000
409 I C 0.0000
410 R C -0.1814
411 G C 0.0000
412 R C 0.0000
413 I C 0.6691
414 L C 0.0691
415 H C -0.2591
416 N C -1.1186
417 G C -0.7184
418 A C 0.0000
419 Y C 0.0000
420 S C 0.0000
421 L C 0.0000
422 T C 0.0000
423 L C 0.0000
424 Q C -0.7567
425 G C -1.0963
426 L C 0.0000
427 G C -1.3593
428 I C 0.0000
429 S C -0.6421
430 W C -0.0337
431 L C 0.0000
432 G C 0.0000
433 L C 0.0000
434 R C -0.9083
435 S C -1.2104
436 L C 0.0000
437 R C -1.5318
438 E C 0.0000
439 L C 0.0000
440 G C 0.0000
441 S C -0.1081
442 G C -0.1076
443 L C 0.0000
444 A C 0.0000
445 L C 0.0000
446 I C 0.0000
447 H C 0.0000
448 H C -1.4731
449 N C 0.0000
450 T C -1.1743
451 H C -1.5960
452 L C 0.0000
453 C C 0.0000
454 F C 0.0000
455 V C 0.0000
456 H C -1.1937
457 T C -0.9166
458 V C 0.0000
459 P C 0.0000
460 W C 0.0000
461 D C -2.4740
462 Q C -2.3317
463 L C 0.0000
464 F C -1.3915
465 R C -1.2361
466 N C -1.0324
467 P C -0.9515
468 H C -0.9858
469 Q C 0.0000
470 A C -0.5817
471 L C -0.4208
472 L C 0.0000
473 H C -1.1127
474 T C -0.9602
475 A C -0.8602
476 N C -1.4208
477 R C -2.0434
478 P C -2.2125
479 E C -3.2553
480 D C -3.2591
481 E C -3.2846
482 C C 0.0000
483 V C -0.6717
484 G C -1.9810
485 E C -2.3783
486 G C -0.9546
487 L C -0.4073
488 A C -0.1731
489 C C -0.7016
490 H C -0.9414
491 Q C -1.8343
492 L C 0.0000
493 C C 0.0000
494 A C -1.7335
495 R C -2.4366
496 G C -1.8352
497 H C -1.3501
498 C C 0.0000
499 W C 0.0000
500 G C 0.0000
501 P C -0.0708
502 G C -0.5527
503 P C -1.0764
504 T C -1.0141
505 Q C -0.7846
506 C C -1.1821
507 V C -0.9431
508 N C -1.5102
509 C C -1.5675
510 S C -1.4451
511 Q C -1.7565
512 F C -1.9083
513 L C -1.5581
514 R C -1.6292
515 G C -1.3935
516 Q C -1.9389
517 E C -1.9574
518 C C 0.0000
519 V C 0.0000
520 E C -3.0829
521 E C -2.8454
522 C C 0.0000
523 R C -0.7144
524 V C 0.3029
525 L C 0.4219
526 Q C -0.8314
527 G C 0.0910
528 L C 0.9418
529 P C -0.0078
530 R C -0.1818
531 E C 0.0000
532 Y C 0.7123
533 V C -0.1265
534 N C -1.0436
535 A C -1.0807
536 R C -1.8828
537 H C -1.2650
538 C C 0.0000
539 L C -0.3212
540 P C -0.3339
541 C C 0.0000
542 H C -0.7082
543 P C -0.6550
544 E C -0.7051
545 C C 0.0000
546 Q C -0.9138
547 P C -0.4510
548 Q C -0.7510
549 N C -1.4915
550 G C -0.8184
551 S C -0.0765
552 V C 1.0170
553 T C 0.0000
554 C C 0.0000
555 F C 2.0617
556 G C 0.0000
557 P C 0.1768
558 E C 0.0000
559 A C 0.0000
560 D C -0.2898
561 Q C 0.2973
562 C C 0.5235
563 V C 1.0339
564 A C 0.0282
565 C C -0.2594
566 A C -0.5947
567 H C -1.2007
568 Y C -0.8953
569 K C -1.2712
570 D C 0.0000
571 P C -0.3347
572 P C -0.4308
573 F C 0.0000
574 C C 0.0000
575 V C -0.6661
576 A C -1.0074
577 R C -1.8382
578 C C 0.0000
579 P C -0.0427
580 S C 0.4273
591 I C 2.0002
592 W C 1.8402
593 K C 0.7233
594 F C 0.1204
595 P C -1.2372
596 D C -2.1575
597 E C -3.0008
598 E C -2.9508
599 G C -1.8998
600 A C -1.4437
601 C C 0.0000
602 Q C -0.8728
603 P C 0.3654
604 C C 0.8279
605 P C 0.5182
606 I C 1.3795
607 N C 0.0904
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Laboratory of Theory of Biopolymers 2018