Project name: ps-KP-3posF

Chain sequence(s)	A: TGPIICAGPIHSNKSANIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQPMTPIPEETFLELKSFSQSEFPDICKIDGIVFNQCESESLPQPFDVAWMDVGHSHKIIMREHKTKWVQESSSKDFVCYKEGTGPCSESEEKTCKTSGSCRGDMQFCKVAGCEHGEEASGAKCRCSLVFKPGEVVVSYGGMRVRPKCYGFSRMMATLEVNPPEQRIGQCTGCHLECINGGVRLITLTSELKSATVCASHFCSSATSGKKSTEIQFHSGSLVGKTAIHVKGALVDGTEFTFEGSCMFPDGCDAVDCTFCREFLKNPQCYPAKKWLFIIIVILLGYAGLMLLTNVLKAIGGSWVIAPVKLMFAIIKKLMRSVSCLMGKLMDRGRQVIHEEI; C: TGPIICAGPIHSNKSANIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQPMTPIPEETFLELKSFSQSEFPDICKIDGIVFNQCESESLPQPFDVAWMDVGHSHKIIMREHKTKWVQESSSKDFVCYKEGTGPCSESEEKTCKTSGSCRGDMQFCKVAGCEHGEEASGAKCRCSLVFKPGEVVVSYGGMRVRPKCYGFSRMMATLEVNPPEQRIGQCTGCHLECINGGVRLITLTSELKSATVCASHFCSSATSGKKSTEIQFHSGSLVGKTAIHVKGALVDGTEFTFEGSCMFPDGCDAVDCTFCREFLKNPQCYPAKKWLFIIIVILLGYAGLMLLTNVWGSWVIAPVKLMFAIIKKLMRSVSCLMGKLMDRGRQVIHEEI; E: TGPIICAGPIHSNKSANIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQPMTPIPEETFLELKSFSQSEFPDICKIDGIVFNQCESESLPQPFDVAWMDVGHSHKIIMREHKTKWVQESSSKDFVCYKEGTGPCSESEEKTCKTSGSCRGDMQFCKVAGCEHGEEASGAKCRCSLVFKPGEVVVSYGGMRVRPKCYGFSRMMATLEVNPPEQRIGQCTGCHLECINGGVRLITLTSELKSATVCASHFCSSATSGKKSTEIQFHSGSLVGKTAIHVKGALVDGTEFTFEGSCMFPDGCDAVDCTFCREFLKNPQCYPAKKWLFIIIVILLGYAGLMLLTNVLKAWGSWVIAPVKLMFAIIKKLMRSVSCLMGKLMDRGRQVIHEEI; G: TGPIICAGPIHSNKSANIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQPMTPIPEETFLELKSFSQSEFPDICKIDGIVFNQCESESLPQPFDVAWMDVGHSHKIIMREHKTKWVQESSSKDFVCYKEGTGPCSESEEKTCKTSGSCRGDMQFCKVAGCEHGEEASGAKCRCSLVFKPGEVVVSYGGMRVRPKCYGFSRMMATLEVNPPEQRIGQCTGCHLECINGGVRLITLTSELKSATVCASHFCSSATSGKKSTEIQFHSGSLVGKTAIHVKGALVDGTEFTFEGSCMFPDGCDAVDCTFCREFLKNPQCYPAKKWLFIIIVILLGYAGLMLLTNVLKAWGSWVIAPVKLMFAIIKKLMRSVSCLMGKLMDRGRQVIHEEI; I: TGPIICAGPIHSNKSANIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQPMTPIPEETFLELKSFSQSEFPDICKIDGIVFNQCESESLPQPFDVAWMDVGHSHKIIMREHKTKWVQESSSKDFVCYKEGTGPCSESEEKTCKTSGSCRGDMQFCKVAGCEHGEEASGAKCRCSLVFKPGEVVVSYGGMRVRPKCYGFSRMMATLEVNPPEQRIGQCTGCHLECINGGVRLITLTSELKSATVCASHFCSSATSGKKSTEIQFHSGSLVGKTAIHVKGALVDGTEFTFEGSCMFPDGCDAVDCTFCREFLKNPQCYPAKKWLFIIIVILLGYAGLMLLTNVLWGSWVIAPVKLMFAIIKKLMRSVSCLMGKLMDRGRQVIHEEI; K: TGPIICAGPIHSNKSANIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQPMTPIPEETFLELKSFSQSEFPDICKIDGIVFNQCESESLPQPFDVAWMDVGHSHKIIMREHKTKWVQESSSKDFVCYKEGTGPCSESEEKTCKTSGSCRGDMQFCKVAGCEHGEEASGAKCRCSLVFKPGEVVVSYGGMRVRPKCYGFSRMMATLEVNPPEQRIGQCTGCHLECINGGVRLITLTSELKSATVCASHFCSSATSGKKSTEIQFHSGSLVGKTAIHVKGALVDGTEFTFEGSCMFPDGCDAVDCTFCREFLKNPQCYPAKKWLFIIIVILLGYAGLMLLTNVLKAWGSWVIAPVKLMFAIIKKLMRSVSCLMGKLMDRGRQVIHEEI
Selected Chain(s)	A,C,E,G,I,K
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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                                        (00:00:26)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:58:10)
[INFO]       Main:     Simulation completed successfully.                                          (01:00:30)

• Minimal score value: -3.4033
• Maximal score value: 5.4256
• Average score: -0.4904
• Total score value: -1463.2259

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
21	T	A	-0.9889
22	G	A	-0.6901
23	P	A	-0.2754
24	I	A	0.6567
25	I	A	0.2481
26	C	A	-0.0180
27	A	A	-0.4972
28	G	A	0.0000
29	P	A	0.0000
30	I	A	0.7726
31	H	A	-0.6443
32	S	A	-0.8308
33	N	A	-2.1864
34	K	A	-2.8886
35	S	A	-1.9120
36	A	A	-1.6403
37	N	A	-1.8011
38	I	A	-0.6666
39	P	A	-0.9344
40	H	A	-0.8652
41	L	A	0.2020
42	L	A	1.2183
43	G	A	0.0000
44	Y	A	-0.0881
45	S	A	0.0000
46	E	A	-0.6761
47	K	A	-0.3801
48	I	A	0.0000
49	C	A	0.0000
50	Q	A	0.0000
51	I	A	0.0000
52	D	A	0.0000
53	R	A	-0.6490
54	L	A	0.0000
55	I	A	0.0000
56	H	A	0.0000
57	V	A	0.0000
58	S	A	0.0000
59	S	A	-0.7144
60	W	A	0.0000
61	L	A	0.0000
62	R	A	-1.9042
63	N	A	-2.0778
64	H	A	-1.7523
65	S	A	-1.5609
66	Q	A	-2.1117
67	F	A	0.0000
68	Q	A	-2.1065
69	G	A	0.0000
70	Y	A	0.0000
71	V	A	0.0000
72	G	A	0.0000
73	Q	A	-0.9678
74	R	A	-1.6626
75	G	A	-1.6129
76	G	A	0.0000
77	R	A	-1.0387
78	S	A	-1.2346
79	Q	A	-2.0671
80	V	A	0.0000
81	S	A	-1.0974
82	Y	A	-0.6896
83	Y	A	-0.4065
84	P	A	-0.8803
85	A	A	-0.8854
86	E	A	-1.9016
87	N	A	-1.1891
88	S	A	-0.8664
89	Y	A	-0.6583
90	S	A	-1.2224
91	R	A	-1.5440
92	W	A	-0.0438
93	S	A	0.2514
94	G	A	0.5716
95	L	A	0.0000
96	L	A	0.0000
97	S	A	-0.1464
98	P	A	0.0000
99	C	A	0.0000
100	D	A	0.0000
101	A	A	0.0000
102	D	A	-0.0904
103	W	A	0.0775
104	L	A	0.0000
105	G	A	-0.1695
106	M	A	0.1115
107	L	A	0.0000
108	V	A	0.9938
109	V	A	-0.3207
110	K	A	-2.3231
111	K	A	-2.8032
112	A	A	-2.2787
113	K	A	-2.8871
114	G	A	-1.9365
115	S	A	-1.5269
116	D	A	-1.5546
117	M	A	-0.9221
118	I	A	0.0000
119	V	A	0.0000
120	P	A	0.0000
121	G	A	-0.7176
122	P	A	-0.7165
123	S	A	-1.0748
124	Y	A	0.0000
125	K	A	-2.2579
126	G	A	-1.7700
127	K	A	-1.4485
128	V	A	0.0000
129	F	A	0.0000
130	F	A	0.0000
131	E	A	0.0000
132	R	A	0.0000
133	P	A	0.0000
134	T	A	0.0000
135	F	A	0.0000
136	D	A	-1.6083
137	G	A	-0.9392
138	Y	A	0.0000
139	V	A	0.0000
140	G	A	0.0000
141	W	A	0.0000
142	G	A	-0.5690
143	C	A	0.0000
144	G	A	-1.3614
145	S	A	-1.3302
146	G	A	-1.2884
147	K	A	-1.4835
148	S	A	0.0000
149	R	A	0.0000
150	T	A	-1.2868
151	E	A	-1.8639
152	S	A	-1.3990
153	G	A	0.0000
154	E	A	-0.9637
155	L	A	-0.6080
156	C	A	-0.6190
157	S	A	-0.8376
158	S	A	-1.0416
159	D	A	-1.3316
160	S	A	-1.0737
161	G	A	-1.0321
162	T	A	0.0000
163	S	A	-1.0334
164	S	A	-0.7796
165	G	A	0.0000
166	L	A	-0.4215
167	L	A	0.0000
168	P	A	-1.2001
169	S	A	0.0000
170	D	A	-2.3534
171	R	A	-1.7009
172	V	A	0.0000
173	L	A	0.0000
174	W	A	0.0000
175	I	A	0.0000
176	G	A	-0.2240
177	D	A	-0.0928
178	V	A	0.0000
179	A	A	0.0000
180	C	A	0.0000
181	Q	A	0.0000
182	P	A	-0.3837
183	M	A	-0.4035
184	T	A	-0.4926
185	P	A	-0.7583
186	I	A	-1.2682
187	P	A	-1.5286
188	E	A	-2.6804
189	E	A	-2.7049
190	T	A	-2.0850
191	F	A	0.0000
192	L	A	-0.7385
193	E	A	-2.0137
194	L	A	0.0000
195	K	A	-1.0317
196	S	A	-0.7839
197	F	A	-0.5033
198	S	A	0.0000
199	Q	A	-0.7810
200	S	A	-0.8077
201	E	A	-1.4005
202	F	A	-1.0358
203	P	A	-1.5205
204	D	A	-1.9906
205	I	A	0.0000
206	C	A	0.0000
207	K	A	-0.2051
208	I	A	0.0000
209	D	A	-0.4589
210	G	A	-0.1048
211	I	A	0.6340
212	V	A	1.5216
213	F	A	0.6494
214	N	A	-0.9213
215	Q	A	-1.8636
216	C	A	-2.0115
217	E	A	-2.6446
218	S	A	-1.9635
219	E	A	-1.9833
220	S	A	-0.6924
221	L	A	-0.0621
222	P	A	-0.6447
223	Q	A	-0.5804
224	P	A	-0.8475
225	F	A	0.0000
226	D	A	-1.5484
227	V	A	0.0000
228	A	A	0.0000
229	W	A	0.0000
230	M	A	0.0000
231	D	A	0.0000
232	V	A	0.0000
233	G	A	-0.5678
234	H	A	-1.2079
235	S	A	-0.9523
236	H	A	-1.0924
237	K	A	0.0000
238	I	A	0.0000
239	I	A	0.0000
240	M	A	0.0000
241	R	A	-3.0518
242	E	A	-3.3823
243	H	A	-2.7003
244	K	A	-2.9363
245	T	A	-2.0039
246	K	A	-1.9201
247	W	A	-0.6800
248	V	A	-0.7483
249	Q	A	-1.6234
250	E	A	-2.2008
251	S	A	-1.7622
252	S	A	-1.4278
253	S	A	-1.1537
254	K	A	-1.0481
255	D	A	0.0000
256	F	A	0.0000
257	V	A	0.0000
258	C	A	0.0000
259	Y	A	-0.9525
260	K	A	-1.6873
261	E	A	-2.3660
262	G	A	-1.4928
263	T	A	-1.0079
264	G	A	-0.8450
265	P	A	-0.8228
266	C	A	0.0000
267	S	A	-0.6870
268	E	A	-0.9402
269	S	A	-1.2460
270	E	A	-1.4546
271	E	A	0.0000
272	K	A	-2.2035
273	T	A	-1.3842
274	C	A	0.0000
275	K	A	-1.2380
276	T	A	-0.9491
277	S	A	-0.7151
278	G	A	-0.8962
279	S	A	-1.0466
280	C	A	0.0000
281	R	A	-1.3336
282	G	A	-1.0939
283	D	A	-0.8006
284	M	A	-0.5248
285	Q	A	-0.9149
286	F	A	0.0000
287	C	A	0.0000
288	K	A	-1.5878
289	V	A	-1.0014
290	A	A	-0.7923
291	G	A	-1.1760
292	C	A	-1.5293
293	E	A	-2.4464
294	H	A	-2.1620
295	G	A	-2.2519
296	E	A	-2.5276
297	E	A	-2.6623
298	A	A	-1.1659
299	S	A	-1.0818
300	G	A	-0.7133
301	A	A	-1.0039
302	K	A	-1.4835
303	C	A	0.0000
304	R	A	-1.1413
305	C	A	0.0000
306	S	A	-0.0439
307	L	A	0.4529
308	V	A	0.0000
309	F	A	1.8878
310	K	A	0.0000
311	P	A	0.1889
312	G	A	0.0000
313	E	A	-0.9378
314	V	A	0.0000
315	V	A	-1.3842
316	V	A	0.0000
317	S	A	-2.2362
318	Y	A	0.0000
319	G	A	-1.6260
320	G	A	-1.4440
321	M	A	-1.6205
322	R	A	-2.3336
323	V	A	0.0000
324	R	A	-1.7289
325	P	A	0.0000
326	K	A	-0.6090
327	C	A	0.0000
328	Y	A	0.0000
329	G	A	0.7673
330	F	A	1.2591
331	S	A	0.0000
332	R	A	-0.8246
333	M	A	0.0000
334	M	A	0.0000
335	A	A	0.0000
336	T	A	0.0000
337	L	A	-0.8794
338	E	A	-1.9728
339	V	A	-0.5675
340	N	A	-1.5840
341	P	A	-1.6061
342	P	A	-2.0330
343	E	A	-3.0563
344	Q	A	-2.5532
345	R	A	-2.4142
346	I	A	-0.3106
347	G	A	-0.7071
348	Q	A	-1.6350
349	C	A	-0.3257
350	T	A	-0.0090
351	G	A	0.1425
352	C	A	-0.0242
353	H	A	-0.9059
354	L	A	-1.1718
355	E	A	-1.2651
356	C	A	-0.4391
357	I	A	-0.8701
358	N	A	-1.2678
359	G	A	-1.5541
360	G	A	0.0000
361	V	A	0.0000
362	R	A	-1.9219
363	L	A	0.0000
364	I	A	-0.7699
365	T	A	0.0000
366	L	A	0.7295
367	T	A	0.2343
368	S	A	-1.2395
369	E	A	-2.4110
370	L	A	0.0000
371	K	A	-2.7005
372	S	A	-1.6300
373	A	A	0.0000
374	T	A	-0.5429
375	V	A	0.0000
376	C	A	0.1638
377	A	A	0.0000
378	S	A	-0.3915
379	H	A	-0.4137
380	F	A	0.5177
381	C	A	0.8459
382	S	A	0.2053
383	S	A	-0.6247
384	A	A	-1.1348
385	T	A	-1.6196
386	S	A	-1.7785
387	G	A	-2.0796
388	K	A	-2.9225
389	K	A	-2.0464
390	S	A	-1.5465
391	T	A	0.0000
392	E	A	-2.4639
393	I	A	0.0000
394	Q	A	-1.9094
395	F	A	-0.7142
396	H	A	-1.3999
397	S	A	-1.1155
398	G	A	-0.8868
399	S	A	-0.5350
400	L	A	0.0000
401	V	A	-0.4718
402	G	A	-1.1986
403	K	A	-1.5512
404	T	A	0.0000
405	A	A	-0.8844
406	I	A	0.0000
407	H	A	-1.6823
408	V	A	0.0000
409	K	A	-2.4255
410	G	A	-1.7315
411	A	A	-1.7741
412	L	A	0.0000
413	V	A	-1.6975
414	D	A	-1.9494
415	G	A	-1.0030
416	T	A	-1.3230
417	E	A	-1.8106
418	F	A	0.0000
419	T	A	-1.7040
420	F	A	0.0000
421	E	A	-2.5046
422	G	A	-1.6411
423	S	A	-1.0171
424	C	A	0.0000
425	M	A	0.0564
426	F	A	-0.4096
427	P	A	-1.1943
428	D	A	-2.0827
429	G	A	-1.5544
430	C	A	-0.6689
431	D	A	-1.1132
432	A	A	-0.5479
433	V	A	0.0000
434	D	A	-1.4095
435	C	A	-0.0017
436	T	A	0.5476
437	F	A	1.8089
438	C	A	1.0469
439	R	A	-0.2969
440	E	A	-0.2580
441	F	A	1.7909
442	L	A	0.9691
443	K	A	-0.7924
444	N	A	-1.4591
445	P	A	-1.3550
446	Q	A	-1.2223
447	C	A	-0.2123
448	Y	A	0.7248
449	P	A	-0.6449
450	A	A	-0.7040
451	K	A	-1.0996
452	K	A	-0.4311
453	W	A	1.8365
454	L	A	3.1859
455	F	A	3.7867
456	I	A	4.1765
457	I	A	4.6324
458	I	A	5.2776
459	V	A	5.1277
460	I	A	5.2183
461	L	A	4.7533
462	L	A	4.2158
463	G	A	3.1900
464	Y	A	3.7899
465	A	A	3.1936
466	G	A	2.9115
467	L	A	3.3563
468	M	A	2.7492
469	L	A	3.1015
470	L	A	3.2234
471	T	A	1.5413
472	N	A	0.6684
473	V	A	2.4375
474	L	A	1.8936
475	K	A	-0.2424
476	A	A	0.5889
477	I	A	1.4139
478	G	A	0.7949
481	G	A	0.7849
482	S	A	0.9566
483	W	A	1.5413
484	V	A	0.9583
485	I	A	1.5655
486	A	A	1.0408
487	P	A	1.0502
488	V	A	0.5374
489	K	A	-0.1018
490	L	A	1.3073
491	M	A	0.0000
492	F	A	1.1501
493	A	A	0.5217
494	I	A	0.8020
495	I	A	1.0314
496	K	A	-1.1491
497	K	A	-1.4856
498	L	A	0.4583
499	M	A	0.2617
500	R	A	-1.3175
501	S	A	-0.0148
502	V	A	1.2100
503	S	A	0.6256
504	C	A	0.8135
505	L	A	1.3444
506	M	A	0.8813
507	G	A	0.1995
508	K	A	-0.4973
509	L	A	0.2227
510	M	A	0.0670
511	D	A	-0.8330
512	R	A	-1.5280
513	G	A	-0.4099
514	R	A	-0.5386
515	Q	A	-0.2917
516	V	A	0.4165
517	I	A	0.4545
518	H	A	0.0262
519	E	A	-1.4097
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