Project name: 7b7136f7b56956

Chain sequence(s)	A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGGGGGSPQGIKPVEAAAKGEKGEAAAKGQPREAAAKDYKDDDDK
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)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7b7136f7b56956/tmp/folded.pdb                 (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -4.6322
• Maximal score value: 4.0602
• Average score: -0.8121
• Total score value: -65.7765

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	-0.4581
2	K	A	-2.0451
3	K	A	-2.4928
4	K	A	-1.8221
5	I	A	0.2995
6	I	A	0.8997
7	S	A	0.5803
8	A	A	1.5056
9	I	A	3.2483
10	L	A	3.8119
11	M	A	3.6023
12	S	A	3.1133
13	T	A	3.1539
14	V	A	4.0602
15	I	A	3.9709
16	L	A	3.0988
17	S	A	1.7821
18	A	A	1.4308
19	A	A	1.2047
20	A	A	0.5441
21	P	A	0.3798
22	L	A	1.2538
23	S	A	0.2205
24	G	A	-0.2981
25	A	A	-0.1270
26	S	A	-0.1872
27	A	A	0.0915
28	A	A	0.0994
29	C	A	-0.2649
30	T	A	-0.2786
31	G	A	-0.6499
32	S	A	-0.9628
33	T	A	-1.3155
34	Q	A	-2.0035
35	H	A	-2.2109
36	Q	A	-1.9537
37	C	A	-0.8658
38	G	A	-1.4633
39	G	A	-1.2298
40	G	A	-1.4044
41	G	A	-1.1859
42	G	A	-1.3304
43	S	A	-1.1383
44	P	A	-0.9303
45	Q	A	-1.4218
46	G	A	-0.6234
47	I	A	0.8419
48	K	A	-0.8394
49	P	A	-0.2498
50	V	A	0.6110
51	E	A	-1.1896
52	A	A	-0.5329
53	A	A	-0.6256
54	A	A	-1.2830
55	K	A	-2.4982
56	G	A	-2.6754
57	E	A	-3.6548
58	K	A	-3.6055
59	G	A	-2.7374
60	E	A	-2.6924
61	A	A	-1.3530
62	A	A	-1.0040
63	A	A	-1.2499
64	K	A	-2.2297
65	G	A	-2.1852
66	Q	A	-2.7527
67	P	A	-2.6018
68	R	A	-3.2312
69	E	A	-2.8948
70	A	A	-1.5498
71	A	A	-1.3778
72	A	A	-1.2843
73	K	A	-2.3863
74	D	A	-2.6604
75	Y	A	-1.5378
76	K	A	-3.4169
77	D	A	-4.0944
78	D	A	-4.5502
79	D	A	-4.6322
80	D	A	-4.1947
81	K	A	-3.1461

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.145	4.9731
4.5	-0.2312	4.9731
5.0	-0.3244	4.9731
5.5	-0.3953	4.9731
6.0	-0.4198	4.9731
6.5	-0.3933	4.9731
7.0	-0.3299	4.9731
7.5	-0.2465	4.9731
8.0	-0.1525	4.9731
8.5	-0.0489	4.9731
9.0	0.0663	4.9731