Project name: d5d220fec1b8430

Chain sequence(s)	A: MFEFKFEFKDDDDKEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	Yes
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 minimization                                          (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:43)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:04:40)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:04:40)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:04:40)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:04:40)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:04:40)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:04:41)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:04:41)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:04:41)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:04:41)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:04:41)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:04:41)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:04:41)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:04:41)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:43)

• Minimal score value: -4.2779
• Maximal score value: 2.1008
• Average score: -0.6075
• Total score value: -26.1233

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	M	A	1.0681
2	F	A	2.1008
3	E	A	-0.0822
4	F	A	1.5485
5	K	A	-0.4915
6	F	A	0.5459
7	E	A	-1.4786
8	F	A	-1.4794
9	K	A	-3.2102
10	D	A	-3.7602
11	D	A	-3.9594
12	D	A	-4.2779
13	D	A	-4.0048
14	K	A	0.0000
15	E	A	-2.4367
16	G	A	-1.7174
17	T	A	-0.9426
18	F	A	0.0000
19	T	A	-0.9548
20	S	A	-0.9214
21	D	A	-1.3402
22	V	A	0.5339
23	S	A	0.0328
24	S	A	0.5896
25	Y	A	1.5180
26	L	A	1.5594
27	E	A	0.8132
28	G	A	-0.8967
29	Q	A	-1.6132
30	A	A	-0.6815
31	A	A	0.0000
32	K	A	-2.2513
33	E	A	-1.1213
34	F	A	0.0000
35	I	A	0.2792
36	A	A	0.5224
37	W	A	0.9229
38	L	A	1.1242
39	V	A	1.4410
40	R	A	-0.6889
41	G	A	-0.8005
42	R	A	-0.7569
43	G	A	-0.8556