Project name: Calcitonin

Chain sequence(s)	A: CGNLSTCMLGTLTQDFHKFHTFPQTNTGVGTP
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]                                                (00:00:00)
[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 minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:18)

• Minimal score value: -0.9187
• Maximal score value: 2.0565
• Average score: 0.332
• Total score value: 10.6246

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	C	A	0.7037
2	G	A	-0.3893
3	N	A	-0.4543
4	L	A	1.3342
5	S	A	0.8917
6	T	A	0.9594
7	C	A	1.3880
8	M	A	1.7852
9	L	A	2.0565
10	G	A	0.9726
11	T	A	0.4884
12	L	A	0.9889
13	T	A	0.3682
14	Q	A	-0.6636
15	D	A	-0.1197
16	F	A	0.7563
17	H	A	-0.4345
18	K	A	0.0917
19	F	A	1.0272
20	H	A	-0.1274
21	T	A	0.1685
22	F	A	0.2727
23	P	A	-0.0595
24	Q	A	-0.5016
25	T	A	0.0000
26	N	A	-0.9187
27	T	A	-0.5672
28	G	A	0.0523
29	V	A	0.7304
30	G	A	0.1030
31	T	A	-0.1009
32	P	A	-0.1776