Project name: ATPase2

Chain sequence(s)	A: ASPEAALREANAPWVAARCADPAVLARAAADEESLLGVLDALDLELYDRFGPAAAGVGKTLHLGALLPPERRPLLERVARAERARLEAAILAAAEEAGLPPAEIAALRARLARLAELRVLAASGRDPAARAEDRALLDALRADPTAAALLARALAALRPERAARVAAVE
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                                          (00:03:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:39)

• Minimal score value: -3.6441
• Maximal score value: 0.8588
• Average score: -0.7728
• Total score value: -130.5969

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	A	A	-0.1066
2	S	A	-0.3350
3	P	A	-0.4354
4	E	A	-1.0214
5	A	A	-0.8051
6	A	A	-0.6785
7	L	A	-0.3900
8	R	A	-0.9835
9	E	A	-1.8166
10	A	A	-0.7155
11	N	A	0.0000
12	A	A	-0.6434
13	P	A	-0.4531
14	W	A	0.0850
15	V	A	0.0000
16	A	A	-0.1061
17	A	A	-0.3051
18	R	A	-0.7128
19	C	A	0.0000
20	A	A	-0.1837
21	D	A	-0.7389
22	P	A	-0.6171
23	A	A	-0.6715
24	V	A	0.0000
25	L	A	-0.4061
26	A	A	-0.9562
27	R	A	-2.3742
28	A	A	0.0000
29	A	A	-1.5266
30	A	A	-1.8193
31	D	A	-2.9563
32	E	A	-3.6441
33	E	A	-3.2614
34	S	A	0.0000
35	L	A	0.0000
36	L	A	-1.4635
37	G	A	-1.2495
38	V	A	0.0000
39	L	A	0.0000
40	D	A	-0.5042
41	A	A	-0.2775
42	L	A	0.0000
43	D	A	0.0000
44	L	A	-1.0158
45	E	A	-1.2743
46	L	A	0.0000
47	Y	A	0.0000
48	D	A	-2.6961
49	R	A	-2.5111
50	F	A	-0.8677
51	G	A	-0.4927
52	P	A	-0.2722
53	A	A	-0.0430
54	A	A	0.0000
55	A	A	-0.0676
56	G	A	-0.3594
57	V	A	-0.4274
58	G	A	0.0000
59	K	A	-0.2459
60	T	A	0.0000
61	L	A	-0.0601
62	H	A	0.0413
63	L	A	0.0000
64	G	A	-0.1039
65	A	A	0.3221
66	L	A	0.7882
67	L	A	0.0000
68	P	A	-0.8823
69	P	A	-1.4678
70	E	A	-2.4520
71	R	A	-1.9265
72	R	A	-1.7750
73	P	A	-1.4682
74	L	A	-1.9062
75	L	A	0.0000
76	E	A	0.0000
77	R	A	-2.4875
78	V	A	0.0000
79	A	A	0.0000
80	R	A	-2.0251
81	A	A	-1.6151
82	E	A	-1.5370
83	R	A	0.0000
84	A	A	-1.2033
85	R	A	-1.9188
86	L	A	-0.7355
87	E	A	0.0000
88	A	A	-0.6093
89	A	A	-0.5220
90	I	A	0.0000
91	L	A	-0.7672
92	A	A	-0.8752
93	A	A	0.0000
94	A	A	0.0000
95	E	A	-2.7085
96	E	A	-2.7407
97	A	A	-1.5616
98	G	A	-1.7400
99	L	A	-1.2604
100	P	A	-1.0053
101	P	A	-0.9914
102	A	A	-0.9791
103	E	A	-1.8867
104	I	A	-1.5147
105	A	A	-1.0707
106	A	A	-1.1398
107	L	A	0.0000
108	R	A	-2.1470
109	A	A	-1.3688
110	R	A	-1.1895
111	L	A	0.0000
112	A	A	-1.4168
113	R	A	-1.8765
114	L	A	0.0000
115	A	A	-1.2589
116	E	A	-2.0463
117	L	A	0.0000
118	R	A	-1.0146
119	V	A	-0.7133
120	L	A	-0.4287
121	A	A	0.0000
122	A	A	0.0000
123	S	A	-0.8874
124	G	A	-1.1409
125	R	A	-2.0907
126	D	A	-1.5236
127	P	A	-1.2011
128	A	A	-0.8006
129	A	A	0.0000
130	R	A	-1.1665
131	A	A	-0.7233
132	E	A	-0.9906
133	D	A	0.0000
134	R	A	-0.5873
135	A	A	-0.4592
136	L	A	-0.3659
137	L	A	-0.3833
138	D	A	-0.9770
139	A	A	-0.7139
140	L	A	0.0000
141	R	A	-1.6593
142	A	A	-1.1778
143	D	A	-1.6208
144	P	A	-1.0288
145	T	A	-0.8059
146	A	A	0.0000
147	A	A	-1.0323
148	A	A	-0.6311
149	L	A	0.0000
150	L	A	0.0000
151	A	A	-0.5072
152	R	A	-0.9137
153	A	A	0.0000
154	L	A	-0.2223
155	A	A	-0.4701
156	A	A	-0.1550
157	L	A	-0.2708
158	R	A	-0.5964
159	P	A	-0.9313
160	E	A	-1.5438
161	R	A	-1.1891
162	A	A	-0.7183
163	A	A	-0.4417
164	R	A	-0.9414
165	V	A	-0.2867
166	A	A	-0.0326
167	A	A	0.2660
168	V	A	0.8588
169	E	A	-0.9419