Project name: wt-pro_ESM

Chain sequence(s)	A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREEAEAEAEPR
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                                          (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:52)

• Minimal score value: -5.0676
• Maximal score value: 3.2844
• Average score: -0.5131
• Total score value: -48.7457

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	0.6614
2	R	A	-0.5036
3	F	A	1.7940
4	P	A	0.9414
5	S	A	1.2263
6	I	A	3.2601
7	F	A	3.1099
8	T	A	2.4147
9	A	A	2.3531
10	V	A	2.7629
11	L	A	3.1347
12	F	A	3.2844
13	A	A	1.7895
14	A	A	1.8928
15	S	A	1.6763
16	S	A	1.1516
17	A	A	1.0073
18	L	A	2.0443
19	A	A	1.2316
20	A	A	0.7810
21	P	A	0.4907
22	V	A	1.3451
23	N	A	-0.5767
24	T	A	-0.8121
25	T	A	-0.9479
26	T	A	-2.0222
27	E	A	-3.1717
28	D	A	-3.5753
29	E	A	-3.3082
30	T	A	-1.7003
31	A	A	-0.4816
32	Q	A	-0.8735
33	I	A	0.5428
34	P	A	-0.3491
35	A	A	-0.4039
36	E	A	-0.8796
37	A	A	0.0000
38	V	A	2.0660
39	I	A	2.4751
40	G	A	1.5187
41	Y	A	1.3732
42	S	A	0.0086
43	D	A	-2.1244
44	L	A	-1.2225
45	E	A	-2.3288
46	G	A	-1.8584
47	D	A	-2.1089
48	F	A	-0.1774
49	D	A	-0.9132
50	V	A	0.0000
51	A	A	0.0000
52	V	A	0.0000
53	L	A	0.0000
54	P	A	0.9792
55	F	A	-0.1905
56	S	A	-1.4721
57	N	A	-2.2055
58	S	A	-1.4254
59	T	A	-1.4903
60	N	A	-2.4690
61	N	A	-2.0685
62	G	A	-0.4690
63	L	A	2.0515
64	L	A	1.9390
65	F	A	2.4301
66	I	A	1.7491
67	N	A	0.5501
68	T	A	0.0000
69	T	A	0.5293
70	I	A	1.3084
71	A	A	0.3876
72	S	A	0.0185
73	I	A	0.4804
74	A	A	-0.5388
75	A	A	-0.9377
76	K	A	-2.4635
77	E	A	-3.0323
78	E	A	-2.7954
79	G	A	-1.6424
80	V	A	-0.3076
81	S	A	-1.3453
82	L	A	-1.5083
83	E	A	-3.7768
84	K	A	-4.2233
85	R	A	-4.7125
86	E	A	-5.0676
87	E	A	-5.0301
88	A	A	-4.1567
89	E	A	-4.5540
90	A	A	-3.7596
91	E	A	-4.1014
92	A	A	-3.1046
93	E	A	-3.3805
94	P	A	-2.2859
95	R	A	-2.6525