Project name: DbD2Pr-KP-T5

Chain sequence(s)	A: TGPIICAGPIHSNKSANIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQPMTPIPEETFLELKSFSQSEFPDICKIDGIVFNQCESESLPQPFDVAWMDVGHSHKIIMREHKTKWVQECSSKCFVCYKEGTGPCSESEEKTCKTSGSCRGDMQFCKVAGCEHGEEASGAKCRCSLVHKPGEVVVSYGGMRVRPKCYGFSRMMATLEVNPPEQRIGQCTGCHLECINGGVRLITLTSELKSATVCASHFCSSATSGKKSTEIQFHSGSLVGKTAIHVKGALVDGTEFTFEGSCMFPDGCDAVDCTFCREFLKNPQCYPAKKWLFIIIVILLGYAGLMLLTNVLKAIGGSWVIAPVKLMFAIIKKLMRSVSCLMGKLMDRGRQVIHEEIEGCDEMVHADSKLVSCKQGSGNMKECVTTGRALLPAVNPGQEACLHFTAPGSPDSKCLKIKVKRINLKCKKSSSYFVPDARSRCTSVRRCRWAGDCQSGCPSHFTSNSFSDDWAGKMDRAGLGFSGCSDGCGGAACGCFNAAPSCIFWRKWVENPHGIIWKVSPCAAWVPSAVIELTMPSGEVRTFHPMSGIPTQVFKGVSVTYLGSDMEVSGLTDLCEIEELKSKKLALAPCNQAGMGVVGKVGEIQCSSEESARTIKKDGCIWNADLVGIELRVDDAVCYSKITSVEAVANYSAIPTTIGGLRFERCHDSQGKICGSPLDITAIRGSFSVNYRGLRLSLSEVTATCTGEVTNVSGCYSCMTGAKVSIKLHSSKNSTAHVRCKGDETAFSVLEGVHSYTVSLSFDHAVVDEQCQLNCGGHESQVTLKGNLIFLDVPKFVDGSYMQTYHSSVPTGANIPSPTDWLNALFGNGLSRWILGVIGVLLGGLALFFLIMSLFKLGTKQVFRSR; C: TGPIICAGPIHSNKSANIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQPMTPIPEETFLELKSFSQSEFPDICKIDGIVFNQCESESLPQPFDVAWMDVGHSHKIIMREHKTKWVQECSSKCFVCYKEGTGPCSESEEKTCKTSGSCRGDMQFCKVAGCEHGEEASGAKCRCSLVHKPGEVVVSYGGMRVRPKCYGFSRMMATLEVNPPEQRIGQCTGCHLECINGGVRLITLTSELKSATVCASHFCSSATSGKKSTEIQFHSGSLVGKTAIHVKGALVDGTEFTFEGSCMFPDGCDAVDCTFCREFLKNPQCYPAKKWLFIIIVILLGYAGLMLLTNVWGSWVIAPVKLMFAIIKKLMRSVSCLMGKLMDRGRQVIHEEIEGCDEMVHADSKLVSCKQGSGNMKECVTTGRALLPAVNPGQEACLHFTAPGSPDSKCLKIKVKRINLKCKKSSSYFVPDARSRCTSVRRCRWAGDCQSGCPSHFTSNSFSDDWAGKMDRAGLGFSGCSDGCGGAACGCFNAAPSCIFWRKWVENPHGIIWKVSPCAAWVPSAVIELTMPSGEVRTFHPMSGIPTQVFKGVSVTYLGSDMEVSGLTDLCEIEELKSKKLALAPCNQAGMGVVGKVGEIQCSSEESARTIKKDGCIWNADLVGIELRVDDAVCYSKITSVEAVANYSAIPTTIGGLRFERCHDSQGKICGSPLDITAIRGSFSVNYRGLRLSLSEVTATCTGEVTNVSGCYSCMTGAKVSIKLHSSKNSTAHVRCKGDETAFSVLEGVHSYTVSLSFDHAVVDEQCQLNCGGHESQVTLKGNLIFLDVPKFVDGSYMQTYHSSVPTGANIPSPTDWLNALFRWILGVIGVLLGGLALFFLIMSLFKLGTKQVFRSR; E: TGPIICAGPIHSNKSANIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQPMTPIPEETFLELKSFSQSEFPDICKIDGIVFNQCESESLPQPFDVAWMDVGHSHKIIMREHKTKWVQECSSKCFVCYKEGTGPCSESEEKTCKTSGSCRGDMQFCKVAGCEHGEEASGAKCRCSLVHKPGEVVVSYGGMRVRPKCYGFSRMMATLEVNPPEQRIGQCTGCHLECINGGVRLITLTSELKSATVCASHFCSSATSGKKSTEIQFHSGSLVGKTAIHVKGALVDGTEFTFEGSCMFPDGCDAVDCTFCREFLKNPQCYPAKKWLFIIIVILLGYAGLMLLTNVLKAWGSWVIAPVKLMFAIIKKLMRSVSCLMGKLMDRGRQVIHEEIEGCDEMVHADSKLVSCKQGSGNMKECVTTGRALLPAVNPGQEACLHFTAPGSPDSKCLKIKVKRINLKCKKSSSYFVPDARSRCTSVRRCRWAGDCQSGCPSHFTSNSFSDDWAGKMDRAGLGFSGCSDGCGGAACGCFNAAPSCIFWRKWVENPHGIIWKVSPCAAWVPSAVIELTMPSGEVRTFHPMSGIPTQVFKGVSVTYLGSDMEVSGLTDLCEIEELKSKKLALAPCNQAGMGVVGKVGEIQCSSEESARTIKKDGCIWNADLVGIELRVDDAVCYSKITSVEAVANYSAIPTTIGGLRFERCHDSQGKICGSPLDITAIRGSFSVNYRGLRLSLSEVTATCTGEVTNVSGCYSCMTGAKVSIKLHSSKNSTAHVRCKGDETAFSVLEGVHSYTVSLSFDHAVVDEQCQLNCGGHESQVTLKGNLIFLDVPKFVDGSYMQTYHSSVPTGANIPSPTDWLNALFGNGLSRWILGVIGVLLGGLALFFLIMSLFKLGTKQVFRSR; G: TGPIICAGPIHSNKSANIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQPMTPIPEETFLELKSFSQSEFPDICKIDGIVFNQCESESLPQPFDVAWMDVGHSHKIIMREHKTKWVQECSSKCFVCYKEGTGPCSESEEKTCKTSGSCRGDMQFCKVAGCEHGEEASGAKCRCSLVHKPGEVVVSYGGMRVRPKCYGFSRMMATLEVNPPEQRIGQCTGCHLECINGGVRLITLTSELKSATVCASHFCSSATSGKKSTEIQFHSGSLVGKTAIHVKGALVDGTEFTFEGSCMFPDGCDAVDCTFCREFLKNPQCYPAKKWLFIIIVILLGYAGLMLLTNVLKAWGSWVIAPVKLMFAIIKKLMRSVSCLMGKLMDRGRQVIHEEIEGCDEMVHADSKLVSCKQGSGNMKECVTTGRALLPAVNPGQEACLHFTAPGSPDSKCLKIKVKRINLKCKKSSSYFVPDARSRCTSVRRCRWAGDCQSGCPSHFTSNSFSDDWAGKMDRAGLGFSGCSDGCGGAACGCFNAAPSCIFWRKWVENPHGIIWKVSPCAAWVPSAVIELTMPSGEVRTFHPMSGIPTQVFKGVSVTYLGSDMEVSGLTDLCEIEELKSKKLALAPCNQAGMGVVGKVGEIQCSSEESARTIKKDGCIWNADLVGIELRVDDAVCYSKITSVEAVANYSAIPTTIGGLRFERCHDSQGKICGSPLDITAIRGSFSVNYRGLRLSLSEVTATCTGEVTNVSGCYSCMTGAKVSIKLHSSKNSTAHVRCKGDETAFSVLEGVHSYTVSLSFDHAVVDEQCQLNCGGHESQVTLKGNLIFLDVPKFVDGSYMQTYHSSVPTGANIPSPTDWLNALFGNGLSRWILGVIGVLLGGLALFFLIMSLFKLGTKQVFRSR; I: TGPIICAGPIHSNKSANIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQPMTPIPEETFLELKSFSQSEFPDICKIDGIVFNQCESESLPQPFDVAWMDVGHSHKIIMREHKTKWVQECSSKCFVCYKEGTGPCSESEEKTCKTSGSCRGDMQFCKVAGCEHGEEASGAKCRCSLVHKPGEVVVSYGGMRVRPKCYGFSRMMATLEVNPPEQRIGQCTGCHLECINGGVRLITLTSELKSATVCASHFCSSATSGKKSTEIQFHSGSLVGKTAIHVKGALVDGTEFTFEGSCMFPDGCDAVDCTFCREFLKNPQCYPAKKWLFIIIVILLGYAGLMLLTNVLWGSWVIAPVKLMFAIIKKLMRSVSCLMGKLMDRGRQVIHEEIEGCDEMVHADSKLVSCKQGSGNMKECVTTGRALLPAVNPGQEACLHFTAPGSPDSKCLKIKVKRINLKCKKSSSYFVPDARSRCTSVRRCRWAGDCQSGCPSHFTSNSFSDDWAGKMDRAGLGFSGCSDGCGGAACGCFNAAPSCIFWRKWVENPHGIIWKVSPCAAWVPSAVIELTMPSGEVRTFHPMSGIPTQVFKGVSVTYLGSDMEVSGLTDLCEIEELKSKKLALAPCNQAGMGVVGKVGEIQCSSEESARTIKKDGCIWNADLVGIELRVDDAVCYSKITSVEAVANYSAIPTTIGGLRFERCHDSQGKICGSPLDITAIRGSFSVNYRGLRLSLSEVTATCTGEVTNVSGCYSCMTGAKVSIKLHSSKNSTAHVRCKGDETAFSVLEGVHSYTVSLSFDHAVVDEQCQLNCGGHESQVTLKGNLIFLDVPKFVDGSYMQTYHSSVPTGANIPSPTDWLNALFGNGLSRWILGVIGVLLGGLALFFLIMSLFKLGTKQVFRSR; K: TGPIICAGPIHSNKSANIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQPMTPIPEETFLELKSFSQSEFPDICKIDGIVFNQCESESLPQPFDVAWMDVGHSHKIIMREHKTKWVQECSSKCFVCYKEGTGPCSESEEKTCKTSGSCRGDMQFCKVAGCEHGEEASGAKCRCSLVHKPGEVVVSYGGMRVRPKCYGFSRMMATLEVNPPEQRIGQCTGCHLECINGGVRLITLTSELKSATVCASHFCSSATSGKKSTEIQFHSGSLVGKTAIHVKGALVDGTEFTFEGSCMFPDGCDAVDCTFCREFLKNPQCYPAKKWLFIIIVILLGYAGLMLLTNVLKAWGSWVIAPVKLMFAIIKKLMRSVSCLMGKLMDRGRQVIHEEI
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:31)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (01:59:41)
[INFO]       Main:     Simulation completed successfully.                                          (02:07:29)

• Minimal score value: -3.595
• Maximal score value: 4.6821
• Average score: -0.4661
• Total score value: -2574.8702

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	-0.7785
22	G	A	-0.6407
23	P	A	-0.3139
24	I	A	0.1452
25	I	A	0.3425
26	C	A	0.1210
27	A	A	-0.5211
28	G	A	0.0000
29	P	A	-0.3204
30	I	A	0.1874
31	H	A	-0.6782
32	S	A	-0.8086
33	N	A	-1.9663
34	K	A	-1.9235
35	S	A	-1.6075
36	A	A	-1.4368
37	N	A	-1.5041
38	I	A	-0.6617
39	P	A	-0.7166
40	H	A	-0.6986
41	L	A	0.1092
42	L	A	0.7815
43	G	A	0.0000
44	Y	A	0.0968
45	S	A	0.0000
46	E	A	-0.1796
47	K	A	-0.4185
48	I	A	0.0000
49	C	A	0.0000
50	Q	A	-0.5434
51	I	A	0.0000
52	D	A	0.0000
53	R	A	-0.8504
54	L	A	0.0000
55	I	A	0.0000
56	H	A	-0.4650
57	V	A	0.0000
58	S	A	0.0000
59	S	A	-1.0938
60	W	A	0.0000
61	L	A	0.0000
62	R	A	-2.2340
63	N	A	-2.3371
64	H	A	-1.9946
65	S	A	-1.7745
66	Q	A	-2.3144
67	F	A	0.0000
68	Q	A	-1.7401
69	G	A	0.0000
70	Y	A	0.0000
71	V	A	0.0000
72	G	A	0.0000
73	Q	A	-1.2314
74	R	A	-1.8329
75	G	A	0.0000
76	G	A	0.0000
77	R	A	-0.8271
78	S	A	-1.1285
79	Q	A	-2.0586
80	V	A	0.0000
81	S	A	-0.9196
82	Y	A	-0.1862
83	Y	A	-0.0173
84	P	A	-0.5882
85	A	A	-0.5929
86	E	A	-1.5261
87	N	A	-1.1235
88	S	A	-1.0093
89	Y	A	-0.5977
90	S	A	-0.8476
91	R	A	-1.2983
92	W	A	-0.6989
93	S	A	0.0000
94	G	A	0.0000
95	L	A	0.0000
96	L	A	0.0000
97	S	A	-0.0914
98	P	A	0.0000
99	C	A	0.0000
100	D	A	0.0000
101	A	A	0.0000
102	D	A	0.0145
103	W	A	0.0000
104	L	A	0.1508
105	G	A	-0.0946
106	M	A	0.2084
107	L	A	0.0000
108	V	A	1.1360
109	V	A	-0.1980
110	K	A	-2.1976
111	K	A	-2.7991
112	A	A	-2.4884
113	K	A	-2.9753
114	G	A	-2.2759
115	S	A	-1.6251
116	D	A	-1.7171
117	M	A	-0.8644
118	I	A	0.0000
119	V	A	0.0000
120	P	A	0.0000
121	G	A	-0.6674
122	P	A	0.0000
123	S	A	-1.1918
124	Y	A	0.0000
125	K	A	-2.3787
126	G	A	-1.8498
127	K	A	-1.6358
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	-0.7490
135	F	A	0.0000
136	D	A	-1.6767
137	G	A	0.0000
138	Y	A	0.0000
139	V	A	0.0000
140	G	A	0.0000
141	W	A	0.0000
142	G	A	-0.6360
143	C	A	0.0000
144	G	A	-1.4891
145	S	A	-1.2756
146	G	A	-1.1406
147	K	A	-1.4572
148	S	A	0.0000
149	R	A	-1.3991
150	T	A	-1.4989
151	E	A	-2.0525
152	S	A	-1.2834
153	G	A	0.0000
154	E	A	-1.1215
155	L	A	-0.6242
156	C	A	-0.6484
157	S	A	-0.8215
158	S	A	-0.9546
159	D	A	-1.1786
160	S	A	-0.9444
161	G	A	-0.8171
162	T	A	0.0000
163	S	A	-0.9096
164	S	A	-0.5957
165	G	A	0.0000
166	L	A	-0.2231
167	L	A	0.0000
168	P	A	-1.3495
169	S	A	0.0000
170	D	A	-2.3483
171	R	A	-1.7384
172	V	A	0.0000
173	L	A	0.0000
174	W	A	0.0000
175	I	A	0.0000
176	G	A	-0.1607
177	D	A	0.0000
178	V	A	0.0000
179	A	A	0.0000
180	C	A	0.0000
181	Q	A	0.0000
182	P	A	-0.5495
183	M	A	-0.3526
184	T	A	-0.5995
185	P	A	-0.7287
186	I	A	0.0000
187	P	A	-1.5316
188	E	A	-2.7079
189	E	A	-2.7582
190	T	A	-2.0254
191	F	A	0.0000
192	L	A	-0.6103
193	E	A	-1.9104
194	L	A	0.0000
195	K	A	-0.5639
196	S	A	-0.5575
197	F	A	-0.3282
198	S	A	0.0000
199	Q	A	-0.3394
200	S	A	-0.5987
201	E	A	0.0000
202	F	A	0.0000
203	P	A	-1.1034
204	D	A	-1.6800
205	I	A	0.0000
206	C	A	0.0000
207	K	A	-0.5334
208	I	A	0.0000
209	D	A	-0.8387
210	G	A	-0.4175
211	I	A	0.6533
212	V	A	1.4524
213	F	A	0.0000
214	N	A	-0.6924
215	Q	A	-1.3776
216	C	A	-2.0397
217	E	A	-2.7499
218	S	A	-2.3054
219	E	A	-2.3204
220	S	A	-0.8785
221	L	A	0.0443
222	P	A	-0.5002
223	Q	A	-0.2427
224	P	A	0.0000
225	F	A	0.0000
226	D	A	0.0000
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	-0.7005
234	H	A	-1.0993
235	S	A	-0.8014
236	H	A	0.0000
237	K	A	-0.7834
238	I	A	0.0000
239	I	A	0.0000
240	M	A	0.0000
241	R	A	0.0000
242	E	A	-0.6424
243	H	A	-0.7083
244	K	A	-1.1696
245	T	A	-1.0926
246	K	A	-1.0240
247	W	A	0.0000
248	V	A	-0.4750
249	Q	A	-0.9370
250	E	A	-1.6741
251	C	A	-0.5060
252	S	A	-0.9273
253	S	A	-1.2379
254	K	A	-2.0251
255	C	A	-1.0190
256	F	A	0.0000
257	V	A	0.0000
258	C	A	0.0000
259	Y	A	-0.7752
260	K	A	-1.6619
261	E	A	-2.3511
262	G	A	-1.4615
263	T	A	-1.0956
264	G	A	-0.7034
265	P	A	-0.5934
266	C	A	0.0000
267	S	A	-0.5673
268	E	A	-1.0819
269	S	A	-1.1770
270	E	A	-1.5287
271	E	A	0.0000
272	K	A	-2.4419
273	T	A	-1.3970
274	C	A	0.0000
275	K	A	-1.3240
276	T	A	-1.0437
277	S	A	-0.6852
278	G	A	-0.7626
279	S	A	-1.0571
280	C	A	0.0000
281	R	A	-1.4895
282	G	A	-0.9985
283	D	A	-0.5829
284	M	A	-0.2828
285	Q	A	-0.3804
286	F	A	0.0000
287	C	A	-0.8211
288	K	A	-0.9331
289	V	A	-0.4191
290	A	A	-0.4873
291	G	A	-0.8658
292	C	A	-1.3660
293	E	A	-2.5573
294	H	A	-2.7888
295	G	A	-2.7220
296	E	A	-3.5950
297	E	A	-2.9509
298	A	A	-1.5012
299	S	A	-1.4405
300	G	A	-1.0549
301	A	A	-1.4080
302	K	A	-2.1989
303	C	A	0.0000
304	R	A	-1.2679
305	C	A	0.0000
306	S	A	-0.2414
307	L	A	-0.2756
308	V	A	0.0000
309	H	A	-0.7099
310	K	A	-0.5702
311	P	A	0.0000
312	G	A	0.0000
313	E	A	-0.7306
314	V	A	0.0000
315	V	A	0.0000
316	V	A	0.0000
317	S	A	-1.3469
318	Y	A	0.0000
319	G	A	-1.0262
320	G	A	-1.1669
321	M	A	-1.3179
322	R	A	-2.1161
323	V	A	0.0000
324	R	A	-1.1065
325	P	A	0.0000
326	K	A	-0.5188
327	C	A	0.0000
328	Y	A	0.0000
329	G	A	0.0000
330	F	A	-0.0038
331	S	A	0.0000
332	R	A	-0.6252
333	M	A	0.0000
334	M	A	0.0000
335	A	A	0.0000
336	T	A	-0.7795
337	L	A	-1.3822
338	E	A	-2.7386
339	V	A	-1.1644
340	N	A	-1.9732
341	P	A	-1.7693
342	P	A	-2.0147
343	E	A	-3.0428
344	Q	A	-2.6367
345	R	A	-2.1822
346	I	A	-0.4224
347	G	A	-0.7690
348	Q	A	-1.3118
349	C	A	-0.0203
350	T	A	0.0224
351	G	A	0.5127
352	C	A	0.4826
353	H	A	-0.3776
354	L	A	-0.7952
355	E	A	-1.2101
356	C	A	-0.4271
357	I	A	-0.7844
358	N	A	-1.2492
359	G	A	-1.1622
360	G	A	0.0000
361	V	A	0.0000
362	R	A	-1.7872
363	L	A	0.0000
364	I	A	-0.6446
365	T	A	0.0000
366	L	A	1.0377
367	T	A	0.3513
368	S	A	-0.8158
369	E	A	-2.0324
370	L	A	0.0000
371	K	A	-2.2948
372	S	A	-1.1533
373	A	A	0.0000
374	T	A	0.0000
375	V	A	0.0000
376	C	A	-0.3908
377	A	A	0.0000
378	S	A	-0.6678
379	H	A	-0.3159
380	F	A	0.0000
381	C	A	0.0000
382	S	A	0.0000
383	S	A	-0.6476
384	A	A	-0.8442
385	T	A	-1.3540
386	S	A	-1.6779
387	G	A	-1.8541
388	K	A	-2.7555
389	K	A	-1.8377
390	S	A	-1.4810
391	T	A	0.0000
392	E	A	-2.1584
393	I	A	0.0000
394	Q	A	-1.2451
395	F	A	0.0000
396	H	A	0.0000
397	S	A	-0.4794
398	G	A	-0.6313
399	S	A	0.0000
400	L	A	0.0000
401	V	A	-0.9284
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411	A	A	-1.5312
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623	K	A	-1.1454
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629	C	A	-0.5528
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21	T	C	-0.7933
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43	G	C	0.0000
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