Project name: jiasin

Chain sequence(s)	A: KCNTATCATQRLANFLVHSSNNFGPILPPTNVGSNTY
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.         (00:00:03)
[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                                          (00:00:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5df522b5ac7cbaf/tmp/folded.pdb                (00:00:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)

• Minimal score value: -1.6964
• Maximal score value: 2.6252
• Average score: -0.148
• Total score value: -5.4745

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	-1.6964
2	C	A	-0.8098
3	N	A	-1.4041
4	T	A	-0.8448
5	A	A	-0.7062
6	T	A	-0.8049
7	C	A	-1.0964
8	A	A	-0.9339
9	T	A	-0.5653
10	Q	A	-1.2124
11	R	A	-0.9713
12	L	A	0.8331
13	A	A	0.6499
14	N	A	0.2782
15	F	A	1.7628
16	L	A	1.6061
17	V	A	0.4436
18	H	A	-0.4676
19	S	A	-0.3800
20	S	A	-0.6761
21	N	A	-1.6315
22	N	A	-1.2944
23	F	A	0.7236
24	G	A	0.3837
25	P	A	1.1751
26	I	A	2.6252
27	L	A	2.1836
28	P	A	0.5282
29	P	A	0.0494
30	T	A	-0.6377
31	N	A	-0.9879
32	V	A	0.5989
33	G	A	-0.8125
34	S	A	-0.8915
35	N	A	-1.2277
36	T	A	-0.2104
37	Y	A	0.9469

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	0.6589	5.8691
4.5	0.6654	5.8691
5.0	0.6822	5.8691
5.5	0.7157	5.8691
6.0	0.7633	5.8691
6.5	0.8129	5.8691
7.0	0.8566	5.8691
7.5	0.8954	5.8691
8.0	0.9319	5.8691
8.5	0.9674	5.8691
9.0	1.002	5.8691