Project name: beta2microglobin

Chain sequence(s)	A: MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDM
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                                          (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:23)

• Minimal score value: -3.4572
• Maximal score value: 1.4788
• Average score: -1.1014
• Total score value: -110.1399

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
0	M	A	1.4495
1	I	A	1.4788
2	Q	A	-0.4455
3	R	A	-1.5870
4	T	A	-1.1270
5	P	A	-1.0127
6	K	A	-1.6789
7	I	A	-0.1913
8	Q	A	-0.1133
9	V	A	0.0000
10	Y	A	-0.5557
11	S	A	-1.2909
12	R	A	-1.5101
13	H	A	-1.6785
14	P	A	-1.5854
15	A	A	-2.0357
16	E	A	-2.8504
17	N	A	-3.4572
18	G	A	-2.5771
19	K	A	-3.0038
20	S	A	-2.1407
21	N	A	0.0000
22	F	A	-0.9144
23	L	A	0.0000
24	N	A	0.0000
25	C	A	0.0000
26	Y	A	0.3517
27	V	A	0.0000
28	S	A	-0.3117
29	G	A	-0.5918
30	F	A	0.0000
31	H	A	-0.4295
32	P	A	-0.5317
33	S	A	-0.6973
34	D	A	-1.6775
35	I	A	-1.0818
36	E	A	-1.8367
37	V	A	0.0000
38	D	A	-1.2870
39	L	A	0.0000
40	L	A	-1.8175
41	K	A	-2.2989
42	N	A	-2.7611
43	G	A	-2.4383
44	E	A	-3.3433
45	R	A	-3.4270
46	I	A	-2.5799
47	E	A	-3.3140
48	K	A	-3.1832
49	V	A	-2.2805
50	E	A	-2.8186
51	H	A	-1.6263
52	S	A	-1.2491
53	D	A	-1.7549
54	L	A	-0.0148
55	S	A	-0.1838
56	F	A	0.1671
57	S	A	-0.7395
58	K	A	-2.0095
59	D	A	-1.8511
60	W	A	0.0619
61	S	A	-0.1941
62	F	A	0.3035
63	Y	A	0.4565
64	L	A	0.2535
65	L	A	-0.2580
66	Y	A	0.0000
67	Y	A	-0.8171
68	T	A	0.0000
69	E	A	-2.0779
70	F	A	0.0000
71	T	A	-1.7706
72	P	A	0.0000
73	T	A	-2.6009
74	E	A	-3.3702
75	K	A	-3.1950
76	D	A	0.0000
77	E	A	-2.9447
78	Y	A	0.0000
79	A	A	0.0000
80	C	A	0.0000
81	R	A	-0.8920
82	V	A	0.0000
83	N	A	-1.1366
84	H	A	0.0000
85	V	A	0.3552
86	T	A	0.0383
87	L	A	0.0000
88	S	A	-0.6874
89	Q	A	-1.4831
90	P	A	-1.3135
91	K	A	-1.6422
92	I	A	0.0013
93	V	A	-0.4279
94	K	A	-2.1848
95	W	A	0.0000
96	D	A	-3.3138
97	R	A	-3.2762
98	D	A	-2.6751
99	M	A	-0.9042