Project name: 81507076bc5e697

Chain sequence(s)	A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGGSAGSGPQGIWGQGSAGSKPVEAAAKFVAPFP
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                                          (00:00:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/81507076bc5e697/tmp/folded.pdb                (00:00:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:54)

• Minimal score value: -2.5006
• Maximal score value: 4.0498
• Average score: 0.2158
• Total score value: 15.1062

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	-0.4361
2	K	A	-2.0428
3	K	A	-2.5006
4	K	A	-1.7927
5	I	A	0.4110
6	I	A	0.8757
7	S	A	0.5887
8	A	A	1.5362
9	I	A	3.3013
10	L	A	3.8039
11	M	A	3.5700
12	S	A	3.0023
13	T	A	3.1259
14	V	A	4.0498
15	I	A	3.9748
16	L	A	3.1061
17	S	A	1.7592
18	A	A	1.7398
19	A	A	1.5044
20	A	A	0.8441
21	P	A	0.3684
22	L	A	1.2370
23	S	A	0.2397
24	G	A	-0.2546
25	A	A	-0.1829
26	S	A	-0.1978
27	A	A	0.1005
28	A	A	0.3312
29	C	A	0.0892
30	T	A	-0.0898
31	G	A	-0.7142
32	S	A	-0.7755
33	T	A	-1.2084
34	Q	A	-2.0254
35	H	A	-2.0934
36	Q	A	-1.8921
37	C	A	-0.7410
38	G	A	-1.0697
39	G	A	-0.9304
40	S	A	-0.9814
41	A	A	-0.6978
42	G	A	-1.1290
43	S	A	-0.9607
44	G	A	-0.9584
45	P	A	-0.6435
46	Q	A	-0.9564
47	G	A	-0.3917
48	I	A	1.4379
49	W	A	1.0541
50	G	A	-0.4640
51	Q	A	-0.9837
52	G	A	-0.8638
53	S	A	-1.1115
54	A	A	-0.6019
55	G	A	-1.0178
56	S	A	-1.1427
57	K	A	-1.7774
58	P	A	-0.6825
59	V	A	0.2830
60	E	A	-1.1272
61	A	A	-0.6457
62	A	A	-0.3532
63	A	A	-0.3766
64	K	A	-0.0931
65	F	A	1.9390
66	V	A	2.3460
67	A	A	1.5337
68	P	A	1.3036
69	F	A	1.8812
70	P	A	0.6759

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	0.955	6.3049
4.5	0.9505	6.3049
5.0	0.9535	6.3049
5.5	0.9789	6.3049
6.0	1.0377	6.3049
6.5	1.1262	6.3049
7.0	1.2308	6.3049
7.5	1.3402	6.3049
8.0	1.4494	6.3049
8.5	1.5572	6.3049
9.0	1.6614	6.3049