Project name: cry2

Chain sequence(s)	A: SEFRERVERLLDELLELQERLGTREQIEPHIQRTRESLEDPENLVPFHEVFNATVTLDRIKLDSGKEESRESNRELLKLVEELLELLKENGGPEEDIKWLEESKERLRKELEE
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

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 minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:22)

• Minimal score value: -5.3767
• Maximal score value: 1.025
• Average score: -2.1936
• Total score value: -247.8772

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	S	A	-1.6797
2	E	A	-2.7195
3	F	A	-1.9689
4	R	A	-2.6921
5	E	A	-3.5222
6	R	A	-3.0351
7	V	A	0.0000
8	E	A	-3.1820
9	R	A	-3.8547
10	L	A	0.0000
11	L	A	0.0000
12	D	A	-3.9385
13	E	A	-3.9065
14	L	A	0.0000
15	L	A	-3.3963
16	E	A	-4.0026
17	L	A	0.0000
18	Q	A	0.0000
19	E	A	-4.1689
20	R	A	-3.2645
21	L	A	-2.1957
22	G	A	-2.5555
23	T	A	-2.5697
24	R	A	-3.6222
25	E	A	-3.4654
26	Q	A	-2.7234
27	I	A	0.0000
28	E	A	-3.1377
29	P	A	-2.2273
30	H	A	-2.1059
31	I	A	0.0000
32	Q	A	-2.5971
33	R	A	-2.8079
34	T	A	0.0000
35	R	A	-2.4856
36	E	A	-3.4234
37	S	A	0.0000
38	L	A	-2.5269
39	E	A	-3.1832
40	D	A	-2.9562
41	P	A	-2.3568
42	E	A	-2.8733
43	N	A	-2.6848
44	L	A	-1.7679
45	V	A	-1.2565
46	P	A	-0.9278
47	F	A	0.0000
48	H	A	-1.5488
49	E	A	-2.1058
50	V	A	0.0000
51	F	A	0.0000
52	N	A	-1.3954
53	A	A	-1.2054
54	T	A	0.0000
55	V	A	-0.3286
56	T	A	-0.2108
57	L	A	0.0199
58	D	A	0.0000
59	R	A	-0.7441
60	I	A	1.0250
61	K	A	-0.3802
62	L	A	-0.5330
63	D	A	-1.7740
64	S	A	-1.8085
65	G	A	-2.5752
66	K	A	-3.6985
67	E	A	-4.3563
68	E	A	-4.4324
69	S	A	-3.8450
70	R	A	-4.2800
71	E	A	-4.2776
72	S	A	0.0000
73	N	A	-3.2933
74	R	A	-3.9078
75	E	A	-2.8390
76	L	A	0.0000
77	L	A	-2.9237
78	K	A	-3.0790
79	L	A	0.0000
80	V	A	0.0000
81	E	A	-3.2000
82	E	A	-3.1105
83	L	A	0.0000
84	L	A	0.0000
85	E	A	-3.7492
86	L	A	0.0000
87	L	A	0.0000
88	K	A	-3.9922
89	E	A	-3.6478
90	N	A	-2.7121
91	G	A	-2.3007
92	G	A	-2.2557
93	P	A	-2.2199
94	E	A	-3.3279
95	E	A	-3.1320
96	D	A	0.0000
97	I	A	-2.6766
98	K	A	-3.0336
99	W	A	-1.8102
100	L	A	0.0000
101	E	A	-3.0899
102	E	A	-3.3347
103	S	A	-2.9580
104	K	A	-3.8198
105	E	A	-4.5943
106	R	A	-4.7182
107	L	A	0.0000
108	R	A	-5.1408
109	K	A	-5.3767
110	E	A	-5.2152
111	L	A	-4.1781
112	E	A	-4.1911
113	E	A	-3.8128