Project name: b307b3e584332e9

Chain sequence(s)	A: TFTNIGNGNQYNATDGPQNINQGGNQVTGGTFPGTVNF
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:05:49)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:05:49)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:05:49)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:05:49)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:05:49)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:05:49)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:05:49)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:05:49)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:05:49)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:05:50)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:05:50)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:05:50)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:05:50)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:53)

• Minimal score value: -2.2956
• Maximal score value: 2.9264
• Average score: -0.3776
• Total score value: -14.3504

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	T	A	0.1579
2	F	A	1.5319
3	T	A	0.6201
4	N	A	0.0000
5	I	A	2.1551
6	G	A	0.4625
7	N	A	-0.2720
8	G	A	-0.9458
9	N	A	-1.6043
10	Q	A	-1.5098
11	Y	A	-1.1660
12	N	A	-1.7920
13	A	A	-1.3980
14	T	A	-1.2605
15	D	A	-1.8876
16	G	A	-1.3756
17	P	A	-1.1614
18	Q	A	0.0000
19	N	A	-1.6026
20	I	A	0.0000
21	N	A	-2.2956
22	Q	A	0.0000
23	G	A	-1.5234
24	G	A	-1.7175
25	N	A	-1.9001
26	Q	A	-2.0926
27	V	A	-0.4602
28	T	A	-0.7059
29	G	A	-0.6490
30	G	A	-0.8774
31	T	A	-0.6881
32	F	A	0.2937
33	P	A	-0.0303
34	G	A	0.4641
35	T	A	1.4435
36	V	A	2.9264
37	N	A	2.2307
38	F	A	2.2794