Project name: 6yy

Chain sequence(s)	A: MTFPAPIITAANVTNFSTTVLQIELTSTQNLIASTEAYLESHPEDEGAKAYLAELKAQEALLKAELAKRA
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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/145230febb137be/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:29)

• Minimal score value: -3.1975
• Maximal score value: 1.8597
• Average score: -0.6815
• Total score value: -47.7023

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	M	A	0.5719
2	T	A	0.2363
3	F	A	0.5309
4	P	A	0.1562
5	A	A	0.2461
6	P	A	0.4889
7	I	A	1.8597
8	I	A	0.0000
9	T	A	0.2931
10	A	A	0.0634
11	A	A	-0.2892
12	N	A	-0.3014
13	V	A	0.0000
14	T	A	-0.4988
15	N	A	-0.9799
16	F	A	0.0954
17	S	A	-0.0517
18	T	A	-0.0225
19	T	A	0.4240
20	V	A	0.9142
21	L	A	0.0000
22	Q	A	-0.1050
23	I	A	1.4981
24	E	A	0.4431
25	L	A	-0.1886
26	T	A	-0.2741
27	S	A	-0.3534
28	T	A	0.0000
29	Q	A	-1.4470
30	N	A	-1.5510
31	L	A	-0.4484
32	I	A	0.0000
33	A	A	-0.9151
34	S	A	-0.6930
35	T	A	0.0000
36	E	A	-2.3085
37	A	A	-1.2317
38	Y	A	-1.0614
39	L	A	-2.3236
40	E	A	-2.5262
41	S	A	-1.6748
42	H	A	-2.2765
43	P	A	-2.6270
44	E	A	-3.1975
45	D	A	-2.3856
46	E	A	-2.8982
47	G	A	-1.1901
48	A	A	0.0000
49	K	A	-2.8497
50	A	A	-1.4522
51	Y	A	-0.9257
52	L	A	-1.4033
53	A	A	-1.3815
54	E	A	-2.0371
55	L	A	0.0000
56	K	A	-1.5504
57	A	A	-0.9225
58	Q	A	0.0000
59	E	A	0.0000
60	A	A	-0.5344
61	L	A	0.0069
62	L	A	0.0000
63	K	A	-1.3609
64	A	A	-0.7858
65	E	A	0.0000
66	L	A	-1.0995
67	A	A	-1.1440
68	K	A	-2.0636
69	R	A	-1.4958
70	A	A	-0.7039

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	-0.0854	3.3614
4.5	-0.1576	3.3535
5.0	-0.2584	3.341
5.5	-0.3662	3.326
6.0	-0.4531	3.3108
6.5	-0.4934	3.2978
7.0	-0.4776	3.2892
7.5	-0.42	3.285
8.0	-0.3433	3.2834
8.5	-0.2609	3.2828
9.0	-0.1776	3.2826