Project name: ATPase_ref2

Chain sequence(s)	A: SEVDELAERLLARIREYEAETGRRYVGKTTGLALAIVEEVKKHPEKAALAAEAYRRVLLAERPELYGPFADAIAAAIAAGDAAAVAALGAEVDAVREAATGVTYSPEDRARGAAAAAELVKELLS
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                                          (00:03:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:58)

• Minimal score value: -4.3413
• Maximal score value: 0.2444
• Average score: -1.285
• Total score value: -160.6237

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	S	A	-2.1263
2	E	A	-3.0990
3	V	A	-2.8496
4	D	A	-4.1461
5	E	A	-4.3413
6	L	A	0.0000
7	A	A	0.0000
8	E	A	-4.0651
9	R	A	-3.6975
10	L	A	0.0000
11	L	A	-2.1794
12	A	A	-2.5604
13	R	A	-2.8447
14	I	A	0.0000
15	R	A	-3.6492
16	E	A	-3.5362
17	Y	A	-2.9322
18	E	A	-3.3779
19	A	A	-2.8420
20	E	A	-2.9973
21	T	A	-2.3203
22	G	A	-2.5114
23	R	A	-3.2677
24	R	A	-3.1108
25	Y	A	0.0000
26	V	A	-1.2883
27	G	A	-0.7943
28	K	A	-0.3629
29	T	A	0.0000
30	T	A	-0.3028
31	G	A	-0.3761
32	L	A	0.0000
33	A	A	0.0000
34	L	A	-0.1351
35	A	A	-0.8717
36	I	A	0.0000
37	V	A	0.0000
38	E	A	-2.8850
39	E	A	0.0000
40	V	A	0.0000
41	K	A	-3.7439
42	K	A	-3.5100
43	H	A	-2.8103
44	P	A	-2.5649
45	E	A	-2.5889
46	K	A	-1.7337
47	A	A	-1.3138
48	A	A	-0.4479
49	L	A	-0.7859
50	A	A	0.0000
51	A	A	0.0000
52	E	A	-1.7545
53	A	A	0.0000
54	Y	A	0.0000
55	R	A	-1.6670
56	R	A	-1.5955
57	V	A	0.0000
58	L	A	0.0000
59	L	A	-0.8419
60	A	A	-0.5258
61	E	A	-1.3709
62	R	A	-2.4961
63	P	A	-1.8489
64	E	A	-2.4382
65	L	A	-1.2054
66	Y	A	0.0000
67	G	A	-1.3487
68	P	A	-0.8740
69	F	A	0.0000
70	A	A	0.0000
71	D	A	-2.0624
72	A	A	-0.9073
73	I	A	0.0000
74	A	A	-1.1017
75	A	A	-0.7545
76	A	A	0.0000
77	I	A	0.0000
78	A	A	-0.6694
79	A	A	-0.5049
80	G	A	-1.5688
81	D	A	-1.3048
82	A	A	-0.8271
83	A	A	-0.0980
84	A	A	-0.0738
85	V	A	0.0000
86	A	A	-0.0423
87	A	A	-0.1204
88	L	A	-0.2773
89	G	A	0.0000
90	A	A	-0.6822
91	E	A	-1.6551
92	V	A	0.0000
93	D	A	-0.9085
94	A	A	-0.9424
95	V	A	-0.4312
96	R	A	0.0000
97	E	A	-1.5253
98	A	A	-0.6044
99	A	A	-0.2601
100	T	A	-0.4072
101	G	A	-0.6457
102	V	A	0.2444
103	T	A	-0.2767
104	Y	A	-0.5634
105	S	A	-1.2596
106	P	A	-2.0441
107	E	A	-3.0282
108	D	A	-2.6346
109	R	A	-2.9861
110	A	A	-2.2065
111	R	A	-2.4125
112	G	A	0.0000
113	A	A	-1.2585
114	A	A	-1.0833
115	A	A	-1.2153
116	A	A	0.0000
117	A	A	-1.8544
118	E	A	-2.8583
119	L	A	0.0000
120	V	A	0.0000
121	K	A	-3.2270
122	E	A	-3.0515
123	L	A	-1.8503
124	L	A	0.0000
125	S	A	-1.7462