Project name: 621ca2b4733ea03

Chain sequence(s)	A: KWKVFKKIEKVGRNIRDGIIKAGPAIAVLGEAKSLG
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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/621ca2b4733ea03/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:14)

• Minimal score value: -3.4832
• Maximal score value: 1.7983
• Average score: -0.4531
• Total score value: -16.3123

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	K	A	-0.8575
2	W	A	0.0905
3	K	A	-0.9571
4	V	A	0.9760
5	F	A	1.1364
6	K	A	-1.5012
7	K	A	-1.5132
8	I	A	0.2981
9	E	A	-1.7326
10	K	A	-2.9340
11	V	A	-1.3430
12	G	A	-2.0323
13	R	A	-3.4832
14	N	A	-2.3299
15	I	A	-0.8084
16	R	A	-2.3278
17	D	A	-2.2724
18	G	A	-0.9004
19	I	A	0.4949
20	I	A	0.7474
21	K	A	-0.8827
22	A	A	0.1896
23	G	A	0.9876
24	P	A	0.9036
25	A	A	1.2108
26	I	A	1.7955
27	A	A	1.2939
28	V	A	1.7983
29	L	A	1.5534
30	G	A	-0.0959
31	E	A	-0.9653
32	A	A	-0.3005
33	K	A	-1.4157
34	S	A	-0.8724
35	L	A	0.3255
36	G	A	-0.5883

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	-0.6075	3.7215
4.5	-0.671	3.6837
5.0	-0.7372	3.6278
5.5	-0.7668	3.5668
6.0	-0.7159	3.5729
6.5	-0.5655	3.6256
7.0	-0.3345	3.6969
7.5	-0.0569	3.9975
8.0	0.242	4.7444
8.5	0.5509	5.4947
9.0	0.8652	6.2325