Project name: d50acce2418e586

Chain sequence(s)	A: MSKSEEKQELPLETSPYTKYEDIEDYKKNAYGTSGHQDVKPGHGGGTTDAPTPSGDAAPSAIDSANQKAKK
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]                                                (00:00:00)
[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                                          (00:00:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d50acce2418e586/tmp/folded.pdb                (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)

• Minimal score value: -4.508
• Maximal score value: 1.0415
• Average score: -1.5281
• Total score value: -108.4934

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	0.4680
2	S	A	-0.8160
3	K	A	-2.3849
4	S	A	-2.6551
5	E	A	-4.0333
6	E	A	-4.5080
7	K	A	-4.1633
8	Q	A	-3.3584
9	E	A	-2.3186
10	L	A	0.1455
11	P	A	-0.1540
12	L	A	0.3611
13	E	A	-1.3450
14	T	A	-0.6611
15	S	A	-0.0510
16	P	A	-0.2294
17	Y	A	0.7581
18	T	A	-0.7954
19	K	A	-2.2153
20	Y	A	-2.0188
21	E	A	-2.8455
22	D	A	-2.5400
23	I	A	-0.3977
24	E	A	-2.4783
25	D	A	-2.5179
26	Y	A	-1.3271
27	K	A	-1.6732
28	K	A	-2.2057
29	N	A	-2.3785
30	A	A	-0.8357
31	Y	A	0.0955
32	G	A	-1.1524
33	T	A	-1.0128
34	S	A	-1.5331
35	G	A	-1.9491
36	H	A	-2.2452
37	Q	A	-2.5166
38	D	A	-2.3194
39	V	A	-0.7715
40	K	A	-2.0609
41	P	A	-1.4705
42	G	A	-1.5303
43	H	A	-1.8411
44	G	A	-1.5106
45	G	A	-1.2815
46	G	A	-1.3685
47	T	A	-1.0265
48	T	A	-1.2779
49	D	A	-1.9615
50	A	A	-1.0601
51	P	A	-0.8472
52	T	A	-0.7288
53	P	A	-0.9037
54	S	A	-1.2083
55	G	A	-1.4749
56	D	A	-2.1095
57	A	A	-1.1378
58	A	A	-0.6798
59	P	A	-0.2171
60	S	A	0.0400
61	A	A	0.2688
62	I	A	1.0415
63	D	A	-1.2793
64	S	A	-1.3399
65	A	A	-1.4090
66	N	A	-2.6677
67	Q	A	-3.0610
68	K	A	-3.2361
69	A	A	-2.5501
70	K	A	-3.1782
71	K	A	-2.8468

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	-0.7747	3.1982
4.5	-0.9257	3.0656
5.0	-1.107	2.8889
5.5	-1.2826	2.6909
6.0	-1.4119	2.4849
6.5	-1.4661	2.2763
7.0	-1.4491	2.0943
7.5	-1.389	2.0415
8.0	-1.3072	2.0095
8.5	-1.2079	2.1571
9.0	-1.0883	2.3027