Project name: CLD_polimerization_test_1

Chain sequence(s)	A: KIERGTILTQPGVFGVFTMFKLRPDWNKVPAMERKGAAEEVKKLIEKHKDNVLVDLYLTRGLETNSDFFFRINAYDLAKAQTFMREFRSTTIGKNADVFETLVGVTKPLNYISKDKSPGLNAGLSSATYSGPAPRYVIVIPVKKNAEWWNMSPEERLKEMEVHTTPTLAYLVNVKRKLYHSTGLDDTDFITYFETDDLTAFNNLMLSLAQTTLGTIHSPEDVIKALAD
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:06)

• Minimal score value: -4.3519
• Maximal score value: 0.6438
• Average score: -0.976
• Total score value: -222.536

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
8	K	A	-3.0958
9	I	A	-2.5512
10	E	A	-3.3609
11	R	A	-2.5605
12	G	A	-1.8099
13	T	A	-1.3870
14	I	A	0.0000
15	L	A	-0.7379
16	T	A	-0.8291
17	Q	A	-0.9541
18	P	A	-0.9381
19	G	A	-0.7883
20	V	A	0.0000
21	F	A	0.0775
22	G	A	0.0000
23	V	A	0.0000
24	F	A	0.0000
25	T	A	0.0000
26	M	A	0.0000
27	F	A	0.0000
28	K	A	-1.8451
29	L	A	-1.7136
30	R	A	-2.1602
31	P	A	-1.5705
32	D	A	-1.9775
33	W	A	0.0000
34	N	A	-2.6482
35	K	A	-2.6088
36	V	A	-1.5676
37	P	A	-1.0421
38	A	A	-1.1081
39	M	A	-0.2799
40	E	A	-1.5064
41	R	A	-2.1816
42	K	A	-2.7784
43	G	A	-1.9292
44	A	A	0.0000
45	A	A	0.0000
46	E	A	-2.7285
47	E	A	-2.3887
48	V	A	0.0000
49	K	A	-2.8816
50	K	A	-3.6728
51	L	A	-2.6019
52	I	A	-2.7851
53	E	A	-3.9295
54	K	A	-3.7888
55	H	A	-3.3592
56	K	A	-4.3519
57	D	A	-4.2600
58	N	A	-2.7013
59	V	A	0.0000
60	L	A	-1.4297
61	V	A	0.0000
62	D	A	0.0000
63	L	A	0.0000
64	Y	A	0.0000
65	L	A	-0.5575
66	T	A	0.0000
67	R	A	-2.1856
68	G	A	-1.1558
69	L	A	-0.4152
70	E	A	-1.2111
71	T	A	-1.2796
72	N	A	-1.4146
73	S	A	0.0000
74	D	A	0.0000
75	F	A	0.0000
76	F	A	0.0000
77	F	A	0.0000
78	R	A	0.0000
79	I	A	0.0000
80	N	A	0.0000
81	A	A	0.0000
82	Y	A	0.5099
83	D	A	-0.9264
84	L	A	-0.3891
85	A	A	-0.7859
86	K	A	-1.7342
87	A	A	0.0000
88	Q	A	-1.6541
89	T	A	-1.5674
90	F	A	0.0000
91	M	A	0.0000
92	R	A	-3.0909
93	E	A	-2.3202
94	F	A	0.0000
95	R	A	-3.3290
96	S	A	-2.2093
97	T	A	0.0000
98	T	A	-1.4461
99	I	A	0.0000
100	G	A	0.0000
101	K	A	-2.6375
102	N	A	0.0000
103	A	A	-1.9739
104	D	A	-2.1897
105	V	A	-0.4385
106	F	A	0.6438
107	E	A	-0.3847
108	T	A	-0.0580
109	L	A	0.0000
110	V	A	-0.0120
111	G	A	0.0000
112	V	A	0.0000
113	T	A	0.0000
114	K	A	-1.6668
115	P	A	-0.6986
116	L	A	0.1054
117	N	A	-1.1197
118	Y	A	-1.5778
119	I	A	0.0000
120	S	A	-1.8619
121	K	A	-2.9342
122	D	A	-3.5260
123	K	A	-3.0021
124	S	A	0.0000
125	P	A	-1.8818
126	G	A	-1.1654
127	L	A	-0.6210
128	N	A	-1.0712
129	A	A	-0.5597
130	G	A	-0.0925
131	L	A	0.1517
132	S	A	-0.1508
133	S	A	-0.0709
134	A	A	0.2301
135	T	A	0.1511
136	Y	A	-0.0033
137	S	A	-0.3405
138	G	A	-0.6595
139	P	A	-0.9849
140	A	A	-0.6501
141	P	A	-1.4655
142	R	A	-1.9427
143	Y	A	-0.6939
144	V	A	0.0000
145	I	A	0.0000
146	V	A	0.0000
147	I	A	0.2579
148	P	A	-0.2645
149	V	A	-0.7498
150	K	A	-2.2480
151	K	A	-1.9166
152	N	A	-2.3931
153	A	A	-1.7709
154	E	A	-2.4011
155	W	A	-1.6882
156	W	A	-0.8382
157	N	A	-1.8054
158	M	A	-1.3468
159	S	A	-1.4750
160	P	A	-2.0611
161	E	A	-3.2413
162	E	A	-3.2459
163	R	A	-2.2868
164	L	A	-2.5574
165	K	A	-3.0982
166	E	A	-2.5678
167	M	A	-1.4215
168	E	A	-1.0349
169	V	A	0.3927
170	H	A	-0.2086
171	T	A	0.0000
172	T	A	0.3405
173	P	A	0.2294
174	T	A	0.0000
175	L	A	0.4109
176	A	A	0.3670
177	Y	A	0.0678
178	L	A	0.2240
179	V	A	0.4878
180	N	A	-0.6847
181	V	A	0.0000
182	K	A	-1.2466
183	R	A	-1.0858
184	K	A	-0.4967
185	L	A	0.3313
186	Y	A	0.0000
187	H	A	-0.2048
188	S	A	0.0000
189	T	A	-0.8080
190	G	A	-0.5988
191	L	A	-0.0383
192	D	A	-1.1447
193	D	A	-2.1868
194	T	A	-1.5415
195	D	A	0.0000
196	F	A	-0.2337
197	I	A	0.0000
198	T	A	0.2267
199	Y	A	0.0000
200	F	A	0.0000
201	E	A	-1.0714
202	T	A	0.0000
203	D	A	-1.6056
204	D	A	-1.4672
205	L	A	-0.9041
206	T	A	-1.0003
207	A	A	-0.8614
208	F	A	0.0000
209	N	A	-1.3349
210	N	A	-1.0181
211	L	A	0.0000
212	M	A	0.2017
213	L	A	0.5792
214	S	A	0.0457
215	L	A	0.5472
216	A	A	0.1950
217	Q	A	-0.5818
231	T	A	0.0993
232	T	A	0.0000
233	L	A	0.3438
234	G	A	0.0000
235	T	A	-0.4338
236	I	A	-0.5899
237	H	A	-1.3505
238	S	A	-1.2270
239	P	A	-1.4318
240	E	A	-2.6395
241	D	A	-2.7107
242	V	A	0.0000
243	I	A	0.0000
244	K	A	-3.0316
245	A	A	-2.1005
246	L	A	0.0000
247	A	A	0.0000
248	D	A	-2.5857