Project name: 775-136

Chain sequence(s)	A: MKMEMKTQKTEQPHKYKEGDRTEIVQIGFYKRGNEITIKQIPYYVKKVPDKLPDEIQSLYRAFAHRYKDQNHPTVTGFEKWDTSKIKNMSYVFYDNQLIDADLSEWKTSNVTNMDGMFKNAIKFNNKEKPLKWNTEKVESMESMFDGAESFKQNLKDWKVDKVTKNKNFSRASGIFEHIDKKPSWKITEHNDPIIKKPESTEPKVIIHPSPSRPKQTIPLTKLINPIIKSTPNSNQNLGIPKTNLSTTPQQSKKLSTPAIVGIVVGSQVVLTSLAAGIPYLIKRFKK
Selected Chain(s)	A
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 A 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                                          (00:05:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:53)

• Minimal score value: -4.1133
• Maximal score value: 2.9192
• Average score: -1.2266
• Total score value: -352.0401

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
1	M	A	0.3034
2	K	A	-1.0927
3	M	A	-0.1659
4	E	A	-1.4683
5	M	A	-0.5729
6	K	A	-2.0436
7	T	A	-2.4321
8	Q	A	-3.1008
9	K	A	-3.4128
10	T	A	-2.1758
11	E	A	-2.6463
12	Q	A	-1.8308
13	P	A	-1.3083
14	H	A	-1.0433
15	K	A	-1.7773
16	Y	A	-2.4519
17	K	A	-3.3108
18	E	A	-3.9220
19	G	A	-3.2793
20	D	A	-3.5730
21	R	A	-3.8330
22	T	A	-2.4116
23	E	A	-2.6236
24	I	A	0.0000
25	V	A	-0.3163
26	Q	A	-0.4629
27	I	A	0.0000
28	G	A	0.0000
29	F	A	0.0000
30	Y	A	-2.1689
31	K	A	-3.5156
32	R	A	-3.4499
33	G	A	-2.9163
34	N	A	-3.4398
35	E	A	-3.4665
36	I	A	0.0000
37	T	A	0.0000
38	I	A	0.0000
39	K	A	-1.2587
40	Q	A	-0.9075
41	I	A	0.0000
42	P	A	0.1075
43	Y	A	0.4377
44	Y	A	-0.3016
45	V	A	0.0000
46	K	A	-1.5890
47	K	A	-1.9518
48	V	A	0.0000
49	P	A	-1.6274
50	D	A	-3.1638
51	K	A	-2.5274
52	L	A	0.0000
53	P	A	-2.0914
54	D	A	-3.0091
55	E	A	-2.7824
56	I	A	0.0000
57	Q	A	-2.5662
58	S	A	0.0000
59	L	A	0.0000
60	Y	A	-0.0589
61	R	A	-0.6096
62	A	A	0.0000
63	F	A	0.0000
64	A	A	-0.4206
65	H	A	-1.1462
66	R	A	-0.9532
67	Y	A	-1.9757
68	K	A	-3.1470
69	D	A	-3.3560
70	Q	A	-3.1566
71	N	A	-2.5301
72	H	A	-1.6901
73	P	A	-0.6472
74	T	A	-0.5371
75	V	A	0.0000
76	T	A	-1.2033
77	G	A	0.0000
78	F	A	0.0000
79	E	A	-3.3946
80	K	A	-4.1133
81	W	A	0.0000
82	D	A	-2.8180
83	T	A	0.0000
84	S	A	-2.2739
85	K	A	-3.1732
86	I	A	0.0000
87	K	A	-2.7445
88	N	A	-1.6073
89	M	A	0.0000
90	S	A	0.0000
91	Y	A	-0.0602
92	V	A	0.0000
93	F	A	0.0000
94	Y	A	-0.6753
95	D	A	-1.4835
96	N	A	0.0000
97	Q	A	-1.9795
98	L	A	-0.9040
99	I	A	0.0000
100	D	A	-1.1593
101	A	A	0.0000
102	D	A	-2.2726
103	L	A	0.0000
104	S	A	0.0000
105	E	A	-3.9297
106	W	A	0.0000
107	K	A	-2.8999
108	T	A	0.0000
109	S	A	-2.0908
110	N	A	-2.4314
111	V	A	0.0000
112	T	A	-2.2846
113	N	A	-1.8311
114	M	A	0.0000
115	D	A	-1.0520
116	G	A	0.0000
117	M	A	0.0000
118	F	A	0.0000
119	K	A	-1.4095
120	N	A	-2.1876
121	A	A	0.0000
122	I	A	-1.7463
123	K	A	-2.3963
124	F	A	0.0000
125	N	A	-2.1140
126	N	A	0.0000
127	K	A	-3.2725
128	E	A	-3.5542
129	K	A	-3.2132
130	P	A	-2.6874
131	L	A	0.0000
132	K	A	-3.1722
133	W	A	0.0000
134	N	A	-2.6242
135	T	A	0.0000
136	E	A	-2.9942
137	K	A	-3.2353
138	V	A	0.0000
139	E	A	-3.3022
140	S	A	-2.1690
141	M	A	0.0000
142	E	A	-1.6771
143	S	A	-1.2308
144	M	A	0.0000
145	F	A	0.0000
146	D	A	-1.6615
147	G	A	-2.0314
148	A	A	0.0000
149	E	A	-2.8594
150	S	A	-1.6225
151	F	A	0.0000
152	K	A	-2.3016
153	Q	A	0.0000
154	N	A	-2.6643
155	L	A	0.0000
156	K	A	-3.3937
157	D	A	-2.6747
158	W	A	0.0000
159	K	A	-2.7123
160	V	A	0.0000
161	D	A	-2.8870
162	K	A	-3.4374
163	V	A	0.0000
164	T	A	-1.7853
165	K	A	-1.9569
166	N	A	0.0000
167	K	A	-1.1420
168	N	A	0.0000
169	F	A	-0.8649
170	S	A	0.0000
171	R	A	-2.5260
172	A	A	-1.6964
173	S	A	-1.7529
174	G	A	0.0000
175	I	A	-1.2890
176	F	A	-1.0106
177	E	A	-1.9254
178	H	A	-1.9794
179	I	A	-0.6865
180	D	A	-2.3795
181	K	A	-3.0157
182	K	A	-2.4799
183	P	A	-1.8219
184	S	A	-1.2151
185	W	A	-0.9159
186	K	A	-0.9440
187	I	A	0.6742
188	T	A	-0.2634
189	E	A	0.0000
190	H	A	-2.0075
191	N	A	-1.9822
192	D	A	-1.9874
193	P	A	-1.9274
194	I	A	-1.5356
195	I	A	0.0000
196	K	A	-3.4639
197	K	A	-3.2653
198	P	A	-2.8659
199	E	A	-3.3833
200	S	A	-2.3812
201	T	A	-2.3476
202	E	A	-2.7143
203	P	A	-2.1338
204	K	A	-1.3224
205	V	A	1.4598
206	I	A	2.9192
207	I	A	2.6981
208	H	A	0.2198
209	P	A	-0.1314
210	S	A	-0.6020
211	P	A	-0.7969
212	S	A	-1.3725
213	R	A	-2.2141
214	P	A	-2.2001
215	K	A	-2.9898
216	Q	A	-2.2071
217	T	A	-0.6943
218	I	A	-0.2770
219	P	A	-0.1160
220	L	A	0.2628
221	T	A	-0.7095
222	K	A	-1.5658
223	L	A	-0.4840
224	I	A	-0.1042
225	N	A	-0.7099
226	P	A	0.4792
227	I	A	2.1211
228	I	A	1.8309
229	K	A	-0.3957
230	S	A	-1.3206
231	T	A	-1.3985
232	P	A	-1.1105
233	N	A	-2.0071
234	S	A	-2.2154
235	N	A	-2.5379
236	Q	A	-2.4853
237	N	A	-1.8349
238	L	A	-0.8719
239	G	A	-0.3950
240	I	A	0.4619
241	P	A	-0.2116
242	K	A	-1.6068
243	T	A	-1.1179
244	N	A	-1.6426
245	L	A	-0.6526
246	S	A	-0.4998
247	T	A	-0.7224
248	T	A	-1.2047
249	P	A	-1.6533
250	Q	A	-2.5293
251	Q	A	-2.7267
252	S	A	-2.3806
253	K	A	-3.2986
254	K	A	-3.1531
255	L	A	0.0000
256	S	A	-1.4896
257	T	A	-0.7172
258	P	A	-0.2870
259	A	A	0.3548
260	I	A	0.8894
261	V	A	0.0000
262	G	A	0.0000
263	I	A	0.0000
264	V	A	0.1051
265	V	A	-0.2412
266	G	A	-0.6210
267	S	A	-0.5081
268	Q	A	-0.6871
269	V	A	0.8717
270	V	A	0.9323
271	L	A	0.9961
272	T	A	0.2984
273	S	A	-0.2878
274	L	A	0.0000
275	A	A	0.0000
276	A	A	0.2192
277	G	A	-0.2308
278	I	A	0.5857
279	P	A	0.2060
280	Y	A	0.7957
281	L	A	0.0535
282	I	A	-0.5710
283	K	A	-2.5297
284	R	A	-2.6770
285	F	A	-1.2561
286	K	A	-3.0697
287	K	A	-3.2037