Project name: ATPase_ref1

Chain sequence(s)	A: DEIDRMVAYLKEKGYIKTEEEAEIVREAMEFERRCNLLATGIDVVEPPFLYRDVGKTETARRRAERALAAGDEEAARRWAWLFLGGAVERAAAALALGRLTEEEKAKLKEALKLTEETPVEEILALGREIYEGSVTRFREEAGEELRALGEELEATAVTPENRARLDRYYALVRAEAAAERAAAA
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]                                                (00:00:01)
[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                                          (00:07:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:40)

• Minimal score value: -3.7998
• Maximal score value: 0.0
• Average score: -1.3624
• Total score value: -252.0397

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	D	A	-2.9796
2	E	A	-2.3836
3	I	A	0.0000
4	D	A	-3.7887
5	R	A	-3.3466
6	M	A	0.0000
7	V	A	0.0000
8	A	A	-2.1503
9	Y	A	-1.8280
10	L	A	0.0000
11	K	A	-3.0013
12	E	A	-3.0414
13	K	A	-2.6184
14	G	A	-1.9368
15	Y	A	-1.1292
16	I	A	0.0000
17	K	A	-3.0298
18	T	A	-2.7572
19	E	A	-3.6356
20	E	A	-3.5892
21	E	A	-2.8797
22	A	A	-2.9606
23	E	A	-3.1469
24	I	A	0.0000
25	V	A	0.0000
26	R	A	-2.4368
27	E	A	-2.2385
28	A	A	0.0000
29	M	A	0.0000
30	E	A	-2.3457
31	F	A	-1.6204
32	E	A	0.0000
33	R	A	-1.9114
34	R	A	-2.2192
35	C	A	0.0000
36	N	A	0.0000
37	L	A	-0.5164
38	L	A	-0.6387
39	A	A	0.0000
40	T	A	-0.2402
41	G	A	-0.4601
42	I	A	-0.6606
43	D	A	-0.9677
44	V	A	0.0000
45	V	A	0.0000
46	E	A	0.0000
47	P	A	0.0000
48	P	A	0.0000
49	F	A	0.0000
50	L	A	0.0000
51	Y	A	-1.2036
52	R	A	-1.7979
53	D	A	-2.2604
54	V	A	-1.5452
55	G	A	-1.4751
56	K	A	-1.1459
57	T	A	-0.6444
58	E	A	-1.0314
59	T	A	0.0000
60	A	A	0.0000
61	R	A	-1.6745
62	R	A	-2.4966
63	R	A	-1.9694
64	A	A	0.0000
65	E	A	-2.7673
66	R	A	-2.1387
67	A	A	0.0000
68	L	A	-1.9577
69	A	A	-0.9672
70	A	A	-1.0063
71	G	A	-1.7211
72	D	A	-2.7507
73	E	A	-2.9125
74	E	A	-3.1662
75	A	A	-2.4056
76	A	A	0.0000
77	R	A	-2.5888
78	R	A	-1.7950
79	W	A	-1.4336
80	A	A	0.0000
81	W	A	0.0000
82	L	A	0.0000
83	F	A	0.0000
84	L	A	0.0000
85	G	A	0.0000
86	G	A	0.0000
87	A	A	0.0000
88	V	A	0.0000
89	E	A	-0.3783
90	R	A	-0.5676
91	A	A	0.0000
92	A	A	0.0000
93	A	A	0.0000
94	A	A	0.0000
95	L	A	0.0000
96	A	A	0.0000
97	L	A	-0.4180
98	G	A	-1.0496
99	R	A	-1.7975
100	L	A	-1.5353
101	T	A	-2.0905
102	E	A	-3.1274
103	E	A	-3.1835
104	E	A	-2.8005
105	K	A	-2.5752
106	A	A	-2.3738
107	K	A	-2.6039
108	L	A	0.0000
109	K	A	-2.5918
110	E	A	-2.7744
111	A	A	0.0000
112	L	A	-1.7172
113	K	A	-2.1848
114	L	A	-1.7357
115	T	A	-1.5403
116	E	A	-2.1237
117	E	A	-2.4307
118	T	A	-2.2539
119	P	A	-2.1989
120	V	A	0.0000
121	E	A	-2.9196
122	E	A	-2.7262
123	I	A	0.0000
124	L	A	0.0000
125	A	A	-1.6667
126	L	A	-1.6707
127	G	A	0.0000
128	R	A	-2.1824
129	E	A	-2.6932
130	I	A	0.0000
131	Y	A	0.0000
132	E	A	-2.4565
133	G	A	-1.5663
134	S	A	0.0000
135	V	A	-1.5345
136	T	A	-2.0135
137	R	A	-2.6863
138	F	A	0.0000
139	R	A	-3.4126
140	E	A	-3.7998
141	E	A	-3.5279
142	A	A	-2.9547
143	G	A	-2.8907
144	E	A	-3.2355
145	E	A	-3.3611
146	L	A	0.0000
147	R	A	-3.2162
148	A	A	-2.6920
149	L	A	0.0000
150	G	A	0.0000
151	E	A	-2.9385
152	E	A	-2.1477
153	L	A	0.0000
154	E	A	-1.4014
155	A	A	-1.0722
156	T	A	-0.8441
157	A	A	0.0000
158	V	A	0.0000
159	T	A	-1.5576
160	P	A	-1.6328
161	E	A	-2.4815
162	N	A	0.0000
163	R	A	-2.6273
164	A	A	-2.6424
165	R	A	-2.9827
166	L	A	0.0000
167	D	A	-3.1412
168	R	A	-3.0928
169	Y	A	0.0000
170	Y	A	0.0000
171	A	A	-1.4021
172	L	A	-0.7141
173	V	A	0.0000
174	R	A	-1.6603
175	A	A	-0.5622
176	E	A	-1.0427
177	A	A	-1.3661
178	A	A	-1.0353
179	A	A	-0.8382
180	E	A	0.0000
181	R	A	-1.9291
182	A	A	-0.8019
183	A	A	-0.4720
184	A	A	-0.7280
185	A	A	-0.3529