Project name: f4e19b0328aabe4

Chain sequence(s)	P: KCNTATCATQRLANFLVHKSNNFGPILPPTNVGSNTY
Selected Chain(s)	P
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 P 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                                          (00:00:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f4e19b0328aabe4/tmp/folded.pdb                (00:00:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)

• Minimal score value: -1.9192
• Maximal score value: 2.3205
• Average score: -0.002
• Total score value: -0.0746

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	P	-1.9192
2	C	P	-1.2546
3	N	P	-1.6111
4	T	P	-0.7715
5	A	P	-0.3859
6	T	P	-0.3892
7	C	P	-0.6672
8	A	P	-0.2934
9	T	P	-0.3965
10	Q	P	-0.9665
11	R	P	-0.6249
12	L	P	1.4376
13	A	P	0.6181
14	N	P	-0.1677
15	F	P	1.1005
16	L	P	1.0813
17	V	P	1.1766
18	H	P	-0.8680
19	K	P	-1.2635
20	S	P	-0.0483
21	N	P	-0.5147
22	N	P	-0.5737
23	F	P	1.1962
24	G	P	0.6094
25	P	P	1.0693
26	I	P	2.3205
27	L	P	2.0880
28	P	P	0.6186
29	P	P	0.1615
30	T	P	-0.2592
31	N	P	-0.7439
32	V	P	0.8827
33	G	P	-0.2194
34	S	P	-0.5783
35	N	P	-1.1139
36	T	P	0.0484
37	Y	P	1.1473

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	0.8117	5.3496
4.5	0.8181	5.3506
5.0	0.8349	5.3536
5.5	0.8709	5.3618
6.0	0.9297	5.3809
6.5	1.0043	5.4138
7.0	1.0842	5.4572
7.5	1.1648	5.5054
8.0	1.2451	5.5554
8.5	1.325	5.6058
9.0	1.4038	5.656