Project name: seq_MEFGL_50aa

Chain sequence(s)	A: MEFGLSWVFLVALFRGVQCLNFRAPPVIPNVPFLWAWNAPSEFCLGKFDE
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f7b0d025d703764/tmp/folded.pdb                (00:00:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:51)

• Minimal score value: -2.5234
• Maximal score value: 3.9128
• Average score: 1.1334
• Total score value: 56.6723

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	0.6785
2	E	A	-0.2309
3	F	A	1.8716
4	G	A	1.7578
5	L	A	2.7648
6	S	A	2.3823
7	W	A	3.2652
8	V	A	3.5444
9	F	A	3.9128
10	L	A	3.5983
11	V	A	2.7555
12	A	A	2.1195
13	L	A	2.9583
14	F	A	2.1481
15	R	A	0.0080
16	G	A	0.6754
17	V	A	1.3390
18	Q	A	0.4339
19	C	A	0.8997
20	L	A	1.1853
21	N	A	0.7934
22	F	A	1.4098
23	R	A	-0.5101
24	A	A	0.0040
25	P	A	0.1868
26	P	A	0.5872
27	V	A	2.0076
28	I	A	2.3120
29	P	A	1.1297
30	N	A	0.5850
31	V	A	1.7490
32	P	A	1.9973
33	F	A	2.0605
34	L	A	1.8433
35	W	A	1.7866
36	A	A	1.5727
37	W	A	1.5811
38	N	A	0.4915
39	A	A	0.5257
40	P	A	0.3609
41	S	A	-0.0546
42	E	A	-0.4258
43	F	A	0.9591
44	C	A	0.7952
45	L	A	0.7837
46	G	A	-0.7568
47	K	A	-1.1878
48	F	A	0.2896
49	D	A	-1.7484
50	E	A	-2.5234

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	3.4919	7.0391
4.5	3.4348	7.0391
5.0	3.3539	7.0391
5.5	3.2642	7.0391
6.0	3.1824	7.0391
6.5	3.122	7.0391
7.0	3.0886	7.0391
7.5	3.0776	7.0391
8.0	3.0791	7.0391
8.5	3.0865	7.0391
9.0	3.0982	7.0391