Project name: 110f2d5a66c4de9

Chain sequence(s)	A: HMSLGWENLKGTEGIASTDLRPSGWINIGEQRIFVVSEGDYISKNDQVKVLSVDGNRVVVRKLNTN
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 globular. Max 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                                          (00:02:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/110f2d5a66c4de9/tmp/folded.pdb                (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:03)

• Minimal score value: -3.1656
• Maximal score value: 1.2616
• Average score: -1.4538
• Total score value: -95.9494

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	H	A	-0.3342
2	M	A	0.9489
3	S	A	0.5957
4	L	A	1.2616
5	G	A	-0.3512
6	W	A	-1.4918
7	E	A	-2.9782
8	N	A	-2.2725
9	L	A	-1.9785
10	K	A	-2.7148
11	G	A	-1.8669
12	T	A	-1.7555
13	E	A	-2.5220
14	G	A	0.0000
15	I	A	-1.5047
16	A	A	0.0000
17	S	A	-1.3656
18	T	A	-1.6011
19	D	A	-2.5760
20	L	A	0.0000
21	R	A	-2.6857
22	P	A	-2.1614
23	S	A	-0.7076
24	G	A	0.0000
25	W	A	0.0704
26	I	A	0.0000
27	N	A	-2.0657
28	I	A	-1.8667
29	G	A	-2.1955
30	E	A	-3.0749
31	Q	A	-3.1656
32	R	A	-2.5832
33	I	A	0.0000
34	F	A	0.7452
35	V	A	0.0000
36	V	A	-0.8022
37	S	A	0.0000
38	E	A	-2.8537
39	G	A	-2.5273
40	D	A	-2.8353
41	Y	A	-1.7539
42	I	A	0.0000
43	S	A	-2.2586
44	K	A	-2.8989
45	N	A	-2.6097
46	D	A	-2.3526
47	Q	A	-2.5113
48	V	A	0.0000
49	K	A	-1.8721
50	V	A	0.0000
51	L	A	-0.6792
52	S	A	-1.5033
53	V	A	-2.4702
54	D	A	-3.0917
55	G	A	-2.6069
56	N	A	-2.6145
57	R	A	-2.5037
58	V	A	0.0000
59	V	A	-1.1397
60	V	A	0.0000
61	R	A	-2.4895
62	K	A	-2.3811
63	L	A	-1.8230
64	N	A	-2.0702
65	T	A	-1.4590
66	N	A	-1.6443

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-1.2229	1.8435
4.5	-1.3207	1.8435
5.0	-1.4423	1.8435
5.5	-1.5662	1.8435
6.0	-1.6697	1.8435
6.5	-1.7363	1.8435
7.0	-1.764	1.8435
7.5	-1.7638	1.8435
8.0	-1.7476	1.8435
8.5	-1.7191	1.8435
9.0	-1.6764	1.8435