Project name: AF-P37840_7a95c5b8265016a [mutate: AT53A]

Chain sequence(s)	A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKSEEGSPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	AT53A
Energy difference between WT (input) and mutated protein (by FoldX)	0.421459 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:00:53)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:55)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:47)

• Minimal score value: -3.684
• Maximal score value: 3.4018
• Average score: -0.7451
• Total score value: -104.3109

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	1.2429
2	D	A	-0.0100
3	V	A	1.7776
4	F	A	2.2118
5	M	A	0.8571
6	K	A	-1.0456
7	G	A	-0.6677
8	L	A	-0.4839
9	S	A	-1.5601
10	K	A	-2.6034
11	A	A	-1.6053
12	K	A	-2.1857
13	E	A	-2.1529
14	G	A	-0.9413
15	V	A	0.6377
16	V	A	0.5357
17	A	A	-0.6878
18	A	A	-0.8090
19	A	A	-1.1252
20	E	A	-2.7066
21	K	A	-2.9113
22	T	A	-2.2645
23	K	A	-3.2004
24	Q	A	-3.0980
25	G	A	-1.8458
26	V	A	-0.2687
27	A	A	-1.3347
28	E	A	-2.5030
29	A	A	-1.6287
30	A	A	-1.5150
31	G	A	-2.3315
32	K	A	-3.1031
33	T	A	-1.8385
34	K	A	-2.3034
35	E	A	-1.7768
36	G	A	0.0646
37	V	A	1.6833
38	L	A	1.7127
39	Y	A	1.8519
40	V	A	1.9938
41	G	A	0.6075
42	S	A	-0.2826
43	K	A	-1.2662
44	T	A	-0.9748
45	K	A	-2.0104
46	E	A	-2.3051
47	G	A	-1.1369
48	V	A	1.0874
49	V	A	1.4071
50	H	A	0.1619
51	G	A	1.0323
52	V	A	2.3558
53	T	A	0.9019	mutated: AT53A
54	T	A	0.1772
55	V	A	0.7308
56	A	A	-1.0647
57	E	A	-2.9474
58	K	A	-3.0444
59	T	A	-2.4159
60	K	A	-3.3080
61	E	A	-3.6840
62	Q	A	-2.5154
63	V	A	-0.3230
64	T	A	-0.9117
65	N	A	-0.9589
66	V	A	1.5263
67	G	A	1.3333
68	G	A	0.9930
69	A	A	1.8718
70	V	A	3.1483
71	V	A	3.4018
72	T	A	2.1099
73	G	A	2.0944
74	V	A	3.0165
75	T	A	1.4824
76	A	A	0.9235
77	V	A	1.6291
78	A	A	0.4362
79	Q	A	-1.0046
80	K	A	-1.6133
81	T	A	-0.5676
82	V	A	0.2884
83	E	A	-1.6365
84	G	A	-0.7327
85	A	A	0.1471
86	G	A	-0.0296
87	S	A	0.3027
88	I	A	1.9311
89	A	A	1.1979
90	A	A	1.1161
91	A	A	1.0172
92	T	A	1.1204
93	G	A	0.7039
94	F	A	1.7988
95	V	A	0.4287
96	K	A	-1.9187
97	K	A	-2.7840
98	D	A	-3.2389
99	Q	A	-2.4407
100	L	A	-0.6922
101	G	A	-1.7543
102	K	A	-2.5342
103	S	A	-2.4208
104	E	A	-3.5236
105	E	A	-3.3859
106	G	A	-2.3246
107	S	A	-2.0388
108	P	A	-1.9492
109	Q	A	-2.1941
110	E	A	-1.8427
111	G	A	-0.6105
112	I	A	0.8194
113	L	A	0.9009
114	E	A	-0.9854
115	D	A	-1.1813
116	M	A	-0.0075
117	P	A	-0.2989
118	V	A	0.2473
119	D	A	-2.1804
120	P	A	-2.2639
121	D	A	-3.4454
122	N	A	-3.0805
123	E	A	-3.1103
124	A	A	-1.3561
125	Y	A	-0.0930
126	E	A	-1.0333
127	M	A	0.0492
128	P	A	-0.9962
129	S	A	-1.9094
130	E	A	-2.5436
131	E	A	-2.8674
132	G	A	-1.9756
133	Y	A	-0.6972
134	Q	A	-1.7345
135	D	A	-1.9995
136	Y	A	-0.9296
137	E	A	-2.5289
138	P	A	-1.8737
139	E	A	-2.2307
140	A	A	-1.1604