Project name: TIMP3_5

Chain sequence(s)	A: MTPWLGLIVLLGSWSLGDWGAEACTCSPSHPQDAFCNSDIVIRAKVVGKKLVKEGPFGTLVYTIKQMKMYRGFTKMPHVQYIHTEASESLCGLKLEVNKYQYLLTGRVYDGKMYTGLCNFVERWDQLTLSQRKGLNYRYHLGCNCKIKSCYYLPCFVTSKNECLWTDMLSNFGYPGYQSKHYACIRQKGGYCSWYRGWAPPDKSIINATDP
Selected Chain(s)	A
Distance of aggregation	5 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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:01)

• Minimal score value: -2.2137
• Maximal score value: 2.6188
• Average score: -0.1035
• Total score value: -21.8294

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	1.0407
2	T	A	0.0723
3	P	A	-0.0514
4	W	A	1.4248
5	L	A	1.6805
6	G	A	0.0995
7	L	A	1.8278
8	I	A	2.6188
9	V	A	2.4278
10	L	A	2.1591
11	L	A	1.7452
12	G	A	-0.2181
13	S	A	-0.0787
14	W	A	1.1073
15	S	A	0.3000
16	L	A	1.4208
17	G	A	-0.5111
18	D	A	-1.7014
19	W	A	0.7639
20	G	A	-0.4198
21	A	A	-0.3613
22	E	A	-1.7983
23	A	A	-0.2609
24	C	A	0.1517
25	T	A	0.0078
26	C	A	0.2324
27	S	A	-0.1735
28	P	A	-0.1303
29	S	A	-0.1061
30	H	A	0.0000
31	P	A	0.0000
32	Q	A	0.0000
33	D	A	-0.5463
34	A	A	-0.0950
35	F	A	0.0000
36	C	A	-0.1906
37	N	A	-1.2561
38	S	A	0.0000
39	D	A	-0.3366
40	I	A	0.0000
41	V	A	0.0000
42	I	A	0.0000
43	R	A	-0.4588
44	A	A	0.0000
45	K	A	-0.6205
46	V	A	0.0000
47	V	A	0.3409
48	G	A	-0.3309
49	K	A	-2.0250
50	K	A	-1.8867
51	L	A	0.4338
52	V	A	0.2400
53	K	A	-1.9541
54	E	A	-2.2137
55	G	A	-0.8397
56	P	A	0.0087
57	F	A	1.8954
58	G	A	0.0000
59	T	A	-0.0903
60	L	A	0.0000
61	V	A	0.1700
62	Y	A	0.0000
63	T	A	0.0775
64	I	A	0.0000
65	K	A	-1.7561
66	Q	A	-0.5202
67	M	A	0.2583
68	K	A	-1.1397
69	M	A	0.0000
70	Y	A	0.0152
71	R	A	-0.6002
72	G	A	0.1882
73	F	A	1.8875
74	T	A	-0.0285
75	K	A	-1.6904
76	M	A	-0.2286
77	P	A	-0.1151
78	H	A	-1.0319
79	V	A	0.0000
80	Q	A	-1.0350
81	Y	A	0.6797
82	I	A	0.0000
83	H	A	0.0000
84	T	A	0.0000
85	E	A	-0.7045
86	A	A	-0.1288
87	S	A	-0.3690
88	E	A	-1.8218
89	S	A	-0.2834
90	L	A	0.5086
91	C	A	0.1290
92	G	A	0.0000
93	L	A	0.0000
94	K	A	-1.7000
95	L	A	0.0000
96	E	A	-0.9068
97	V	A	0.3544
98	N	A	-1.4373
99	K	A	-1.8862
100	Y	A	-0.1325
101	Q	A	-0.3106
102	Y	A	0.0000
103	L	A	0.0000
104	L	A	0.0000
105	T	A	0.0000
106	G	A	0.0000
107	R	A	-0.7827
108	V	A	0.3086
109	Y	A	0.9578
110	D	A	-1.6472
111	G	A	-0.9463
112	K	A	-0.9690
113	M	A	0.0000
114	Y	A	0.5069
115	T	A	0.0000
116	G	A	0.0000
117	L	A	0.7600
118	C	A	0.5925
119	N	A	-0.2628
120	F	A	0.2104
121	V	A	0.2476
122	E	A	-0.4637
123	R	A	-0.5127
124	W	A	-0.2813
125	D	A	-1.9798
126	Q	A	-1.5168
127	L	A	0.0000
128	T	A	0.0823
129	L	A	0.5348
130	S	A	0.0000
131	Q	A	0.0000
132	R	A	-0.8208
133	K	A	-1.5915
134	G	A	0.0000
135	L	A	0.0000
136	N	A	-1.0337
137	Y	A	1.0837
138	R	A	0.0000
139	Y	A	0.0000
140	H	A	-0.8985
141	L	A	0.3360
142	G	A	0.0000
143	C	A	0.0631
144	N	A	-1.2076
145	C	A	-0.4642
146	K	A	-1.6493
147	I	A	-0.1857
148	K	A	-0.3749
149	S	A	-0.1520
150	C	A	0.0000
151	Y	A	1.3389
152	Y	A	1.7956
153	L	A	1.7159
154	P	A	0.2026
155	C	A	0.4507
156	F	A	2.2088
157	V	A	1.6559
158	T	A	0.1483
159	S	A	-0.4222
160	K	A	-1.7103
161	N	A	-0.8228
162	E	A	0.0000
163	C	A	0.0000
164	L	A	0.2216
165	W	A	0.0000
166	T	A	-0.0139
167	D	A	0.0000
168	M	A	0.2192
169	L	A	0.1948
170	S	A	-0.4071
171	N	A	-1.0550
172	F	A	1.1565
173	G	A	0.2019
174	Y	A	1.1247
175	P	A	0.1762
176	G	A	0.0000
177	Y	A	1.2860
178	Q	A	0.1030
179	S	A	0.0000
180	K	A	-0.6352
181	H	A	-0.2899
182	Y	A	0.0392
183	A	A	0.0000
184	C	A	0.0000
185	I	A	-0.1009
186	R	A	-1.6741
187	Q	A	-0.9730
188	K	A	-1.8497
189	G	A	-0.8036
190	G	A	-0.1247
191	Y	A	0.5342
192	C	A	0.0000
193	S	A	-0.0088
194	W	A	0.3412
195	Y	A	0.5276
196	R	A	-1.0956
197	G	A	-0.0772
198	W	A	1.1772
199	A	A	0.2111
200	P	A	-0.2141
201	P	A	-0.5904
202	D	A	-2.1374
203	K	A	-2.0616
204	S	A	-0.1438
205	I	A	2.3446
206	I	A	2.1414
207	N	A	-0.8674
208	A	A	-0.1748
209	T	A	-0.3995
210	D	A	-1.8433
211	P	A	-0.5792