Project name: ref1 [mutate: NA73A]

Chain sequence(s)	A: MAEDEDNQQGQGEGLKYLGFVQDAATYAVTTFSNVYLFAKDKSGPLQPGVDIIEGPVKNVAVPLYNRFSYIPNGALKFVDSTVVASVTIIDRSLPPIVKDASIQVVSAIRAAPEAARSLASSLPGQTKILAKVFYGEN
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	NA73A
Energy difference between WT (input) and mutated protein (by FoldX)	0.637782 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:01:03)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:16)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:11)

• Minimal score value: -4.6661
• Maximal score value: 2.9333
• Average score: -0.0487
• Total score value: -6.7181

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	0.4325
2	A	A	-1.0382
3	E	A	-3.1637
4	D	A	-4.0628
5	E	A	-4.6661
6	D	A	-4.6327
7	N	A	-4.1028
8	Q	A	-3.6555
9	Q	A	-3.6454
10	G	A	-2.8707
11	Q	A	-2.7952
12	G	A	-2.2218
13	E	A	-2.5494
14	G	A	-1.1241
15	L	A	0.2953
16	K	A	-1.0696
17	Y	A	0.1018
18	L	A	0.8969
19	G	A	-0.0145
20	F	A	0.2559
21	V	A	0.4616
22	Q	A	-1.0545
23	D	A	-1.4148
24	A	A	-0.0913
25	A	A	0.2973
26	T	A	0.3354
27	Y	A	0.9549
28	A	A	1.2957
29	V	A	2.0286
30	T	A	1.1537
31	T	A	1.1104
32	F	A	1.9512
33	S	A	1.3446
34	N	A	0.4133
35	V	A	1.1892
36	Y	A	1.0943
37	L	A	1.1582
38	F	A	0.7877
39	A	A	-0.3148
40	K	A	-1.5695
41	D	A	-2.2595
42	K	A	-2.2873
43	S	A	-1.5042
44	G	A	-1.4375
45	P	A	-0.4742
46	L	A	0.1992
47	Q	A	-1.1035
48	P	A	-0.4327
49	G	A	-0.0245
50	V	A	-0.1214
51	D	A	-0.9500
52	I	A	1.5643
53	I	A	1.6344
54	E	A	-0.3320
55	G	A	-0.3661
56	P	A	0.0309
57	V	A	1.0828
58	K	A	-0.9916
59	N	A	-1.0778
60	V	A	0.7183
61	A	A	0.7751
62	V	A	1.3605
63	P	A	0.4120
64	L	A	0.9223
65	Y	A	1.5210
66	N	A	-0.2620
67	R	A	-0.1147
68	F	A	1.6717
69	S	A	0.9388
70	Y	A	1.5706
71	I	A	1.7032
72	P	A	0.8427
73	A	A	0.2889	mutated: NA73A
74	G	A	0.3879
75	A	A	0.7239
76	L	A	0.5901
77	K	A	-0.9431
78	F	A	0.9866
79	V	A	1.5888
80	D	A	-0.3419
81	S	A	0.5261
82	T	A	1.2268
83	V	A	2.0073
84	V	A	2.8131
85	A	A	1.9412
86	S	A	1.9848
87	V	A	2.9075
88	T	A	1.6119
89	I	A	2.0725
90	I	A	1.0550
91	D	A	-0.6304
92	R	A	-1.3805
93	S	A	-0.5243
94	L	A	0.2282
95	P	A	-0.1437
96	P	A	-0.0358
97	I	A	1.4599
98	V	A	0.9242
99	K	A	0.0971
100	D	A	-0.7626
101	A	A	0.1368
102	S	A	0.8690
103	I	A	1.4106
104	Q	A	-0.4089
105	V	A	0.5848
106	V	A	0.8086
107	S	A	0.0030
108	A	A	-0.2076
109	I	A	-0.3582
110	R	A	-1.7312
111	A	A	-0.8067
112	A	A	-1.1113
113	P	A	-1.3746
114	E	A	-2.1291
115	A	A	-0.9477
116	A	A	-0.7226
117	R	A	-1.3496
118	S	A	-0.3119
119	L	A	1.1716
120	A	A	0.3049
121	S	A	0.2697
122	S	A	0.6493
123	L	A	1.2998
124	P	A	-0.2020
125	G	A	-0.5263
126	Q	A	-0.3725
127	T	A	-0.6515
128	K	A	-1.1892
129	I	A	1.2033
130	L	A	1.2630
131	A	A	0.5729
132	K	A	-0.0370
133	V	A	2.2953
134	F	A	2.9333
135	Y	A	1.3602
136	G	A	-0.4902
137	E	A	-2.2088
138	N	A	-2.0867