Project name: 32l

Chain sequence(s)	A: SIEDKIAKVTEYLKTHPNDATAYSYRGALYAKLGDNDKAKEDFNKALSIDPNDETAKINLKLLDLEQKTK
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 globular. Max 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                                          (00:01:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b91a72470864c8a/tmp/folded.pdb                (00:01:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:24)

• Minimal score value: -3.9193
• Maximal score value: 0.448
• Average score: -1.4564
• Total score value: -101.9499

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	S	A	-1.4388
2	I	A	-1.7321
3	E	A	-2.8994
4	D	A	-3.4811
5	K	A	-3.0259
6	I	A	0.0000
7	A	A	-2.5707
8	K	A	-3.1649
9	V	A	0.0000
10	T	A	-2.0623
11	E	A	-2.8405
12	Y	A	-1.4148
13	L	A	0.0000
14	K	A	-2.4885
15	T	A	-1.5812
16	H	A	-1.7380
17	P	A	-1.7639
18	N	A	-2.0547
19	D	A	-1.2790
20	A	A	0.0000
21	T	A	-0.5251
22	A	A	0.0000
23	Y	A	-0.5982
24	S	A	0.0000
25	Y	A	0.4480
26	R	A	-0.4649
27	G	A	0.0000
28	A	A	-0.3731
29	L	A	0.0000
30	Y	A	-1.6129
31	A	A	-1.6386
32	K	A	-1.6588
33	L	A	-0.5105
34	G	A	-1.4371
35	D	A	-2.0784
36	N	A	-3.1920
37	D	A	-3.7461
38	K	A	-3.5681
39	A	A	0.0000
40	K	A	-3.4621
41	E	A	-3.9193
42	D	A	0.0000
43	F	A	0.0000
44	N	A	-2.7901
45	K	A	-2.4188
46	A	A	0.0000
47	L	A	-1.6465
48	S	A	-1.1354
49	I	A	-0.9264
50	D	A	-1.7249
51	P	A	-1.6732
52	N	A	-2.1701
53	D	A	0.0000
54	E	A	-2.3750
55	T	A	-1.1716
56	A	A	0.0000
57	K	A	-1.6181
58	I	A	-0.5519
59	N	A	-0.3193
60	L	A	-0.9785
61	K	A	-1.1945
62	L	A	-0.0175
63	L	A	0.0000
64	D	A	-1.5572
65	L	A	-0.8218
66	E	A	-2.6389
67	Q	A	-2.7717
68	K	A	-2.6700
69	T	A	-2.2337
70	K	A	-2.6718

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	-1.3829	0.6348
4.5	-1.507	0.5131
5.0	-1.6573	0.38
5.5	-1.7998	0.3879
6.0	-1.8937	0.4035
6.5	-1.9099	0.4264
7.0	-1.8505	0.4533
7.5	-1.7413	0.4819
8.0	-1.6052	0.5109
8.5	-1.4508	0.5397
9.0	-1.2785	0.6378