Project name: Col_AP

Chain sequence(s)	A: GPPGPPGFPGERGPPGPPGPP
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]                                                (00:00:02)
[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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f557ab3b0d4b9eb/tmp/folded.pdb                (00:00:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)

• Minimal score value: -3.1941
• Maximal score value: 1.1688
• Average score: -0.9644
• Total score value: -20.2527

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
2	G	A	-0.7095
3	P	A	-0.7480
4	P	A	-0.8042
5	G	A	-0.9604
6	P	A	-0.5812
7	P	A	-0.3410
8	G	A	0.0996
9	F	A	1.1688
10	P	A	-0.3599
11	G	A	-1.5739
12	E	A	-2.9196
13	R	A	-3.1941
14	G	A	-2.1306
15	P	A	-1.4049
16	P	A	-1.0329
17	G	A	-0.9650
18	P	A	-0.8412
19	P	A	-0.8362
20	G	A	-0.9046
21	P	A	-0.6939
22	P	A	-0.5200

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	1.6739	5.5609
4.5	1.65	5.5296
5.0	1.6143	5.4828
5.5	1.5727	5.4282
6.0	1.5316	5.3743
6.5	1.4977	5.3298
7.0	1.4762	5.3017
7.5	1.4662	5.2885
8.0	1.4624	5.2836
8.5	1.4611	5.2819
9.0	1.4607	5.2814