Project name: 5518cbe2ee2d210

Chain sequence(s)	A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCEAEAKPQGIWGECGEAEAKGPQGGHK
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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5518cbe2ee2d210/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)

• Minimal score value: -3.1486
• Maximal score value: 4.1212
• Average score: -0.4684
• Total score value: -29.5094

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	-0.5031
2	K	A	-2.1059
3	K	A	-2.5465
4	K	A	-1.8737
5	I	A	0.1970
6	I	A	0.9275
7	S	A	0.6095
8	A	A	1.5622
9	I	A	3.4635
10	L	A	3.9349
11	M	A	3.7033
12	S	A	3.0941
13	T	A	3.2155
14	V	A	4.1212
15	I	A	3.9917
16	L	A	3.1108
17	S	A	1.7505
18	A	A	1.7226
19	A	A	1.4555
20	A	A	0.7914
21	P	A	0.2922
22	L	A	1.1895
23	S	A	0.2242
24	G	A	-0.0673
25	A	A	0.3005
26	S	A	0.1745
27	A	A	0.1076
28	A	A	-0.0006
29	C	A	0.2438
30	T	A	-0.3998
31	G	A	-0.7475
32	S	A	-1.0779
33	T	A	-1.2029
34	Q	A	-2.1178
35	H	A	-2.6073
36	Q	A	-2.6672
37	C	A	-2.1172
38	E	A	-3.1486
39	A	A	-2.8799
40	E	A	-2.9996
41	A	A	-2.4790
42	K	A	-2.8559
43	P	A	-1.7768
44	Q	A	-1.7372
45	G	A	-0.6262
46	I	A	0.2970
47	W	A	0.6971
48	G	A	-0.6190
49	E	A	-1.7007
50	C	A	-0.4607
51	G	A	-1.6326
52	E	A	-2.9708
53	A	A	-2.1969
54	E	A	-3.0567
55	A	A	-2.1726
56	K	A	-2.7366
57	G	A	-2.0762
58	P	A	-1.6787
59	Q	A	-2.2326
60	G	A	-1.8995
61	G	A	-1.9855
62	H	A	-2.3607
63	K	A	-2.3693

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	0.2947	5.0996
4.5	0.2408	5.0996
5.0	0.1757	5.0996
5.5	0.128	5.0996
6.0	0.1228	5.0996
6.5	0.165	5.0996
7.0	0.2469	5.0996
7.5	0.3573	5.0996
8.0	0.4835	5.0996
8.5	0.6156	5.0996
9.0	0.7471	5.0996