Project name: ljqfvn

Chain sequence(s)	A: GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/94a468ff213c94/tmp/folded.pdb                 (00:00:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)

• Minimal score value: -2.2005
• Maximal score value: 3.7357
• Average score: 0.6786
• Total score value: 23.0718

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
9	G	A	-0.2320
10	Y	A	0.6136
11	E	A	-0.6627
12	V	A	0.3068
13	H	A	-1.6157
14	H	A	-1.9870
15	Q	A	-2.1595
16	K	A	-1.6178
17	L	A	1.5647
18	V	A	2.7735
19	F	A	3.7357
20	F	A	2.6385
21	A	A	0.7378
22	E	A	-1.5857
23	D	A	-1.9432
24	V	A	-0.0433
25	G	A	-1.1589
26	S	A	-1.2464
27	N	A	-1.4527
28	K	A	-2.2005
29	G	A	-0.6064
30	A	A	0.8986
31	I	A	2.2135
32	I	A	2.7694
33	G	A	2.5104
34	L	A	2.9314
35	M	A	2.7611
36	V	A	2.3914
37	G	A	1.0750
38	G	A	1.0579
39	V	A	2.8715
40	V	A	3.3431
41	I	A	3.0423
42	A	A	1.3474

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	1.0219	7.3162
4.5	0.9452	7.2708
5.0	0.86	7.2176
5.5	0.7867	7.1649
6.0	0.7477	7.1213
6.5	0.7568	7.0934
7.0	0.8024	7.0804
7.5	0.859	7.0755
8.0	0.9127	7.0738
8.5	0.9656	7.0733
9.0	1.0228	7.0731