Project name: aa45f8d425f7ac3

Chain sequence(s)	A: HMIEMLNINTAAAEEFMQLPGIDRELAENIITLRTSIQYFQHIYELLYAEGMTKEKLSEIDEYLT
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 partially or entirely disordered. Average 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                                          (00:01:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/aa45f8d425f7ac3/tmp/folded.pdb                (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:55)

• Minimal score value: -4.1097
• Maximal score value: 1.0934
• Average score: -1.0152
• Total score value: -65.9891

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	-0.5123
2	M	A	0.5122
3	I	A	0.1567
4	E	A	-0.9350
5	M	A	-0.2167
6	L	A	-0.8806
7	N	A	-0.9722
8	I	A	0.0000
9	N	A	-0.7758
10	T	A	-0.4935
11	A	A	0.0000
12	A	A	-1.3049
13	A	A	-2.6093
14	E	A	-3.3399
15	E	A	-2.5997
16	F	A	0.0000
17	M	A	-2.7192
18	Q	A	-2.0946
19	L	A	-1.4604
20	P	A	-1.1353
21	G	A	-1.5261
22	I	A	0.0000
23	D	A	-3.4119
24	R	A	-4.1097
25	E	A	-4.0394
26	L	A	0.0000
27	A	A	0.0000
28	E	A	-3.4996
29	N	A	-2.1183
30	I	A	0.0000
31	I	A	-0.5053
32	T	A	-0.7110
33	L	A	-0.0068
34	R	A	0.0557
35	T	A	-0.0669
36	S	A	0.1173
37	I	A	0.5589
38	Q	A	-0.3830
39	Y	A	0.3880
40	F	A	0.0000
41	Q	A	-1.2254
42	H	A	-0.8991
43	I	A	0.0290
44	Y	A	0.8650
45	E	A	0.6504
46	L	A	0.0000
47	L	A	0.5540
48	Y	A	1.0934
49	A	A	0.0000
50	E	A	-2.0644
51	G	A	-1.4874
52	M	A	0.0000
53	T	A	-1.7076
54	K	A	-2.7985
55	E	A	-3.4658
56	K	A	-2.8169
57	L	A	0.0000
58	S	A	-2.8038
59	E	A	-3.3814
60	I	A	0.0000
61	D	A	-1.9228
62	E	A	-2.2144
63	Y	A	-0.9880
64	L	A	0.0000
65	T	A	-0.7668

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	-0.6389	1.555
4.5	-0.7858	1.4592
5.0	-0.9768	1.333
5.5	-1.1774	1.1975
6.0	-1.3522	1.0736
6.5	-1.473	0.982
7.0	-1.5344	0.9314
7.5	-1.5553	0.91
8.0	-1.5564	0.9016
8.5	-1.5471	0.8958
9.0	-1.5305	0.8846