Project name: 6f478c54348326

Chain sequence(s)	A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGGSAGSSSKYQLGLGSAGSKPVEAAAKEFVAPFP
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                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6f478c54348326/tmp/folded.pdb                 (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:04)

• Minimal score value: -2.5395
• Maximal score value: 4.0342
• Average score: 0.2184
• Total score value: 15.5071

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	-0.5022
2	K	A	-2.0966
3	K	A	-2.5395
4	K	A	-1.9053
5	I	A	0.1315
6	I	A	0.8712
7	S	A	0.5294
8	A	A	1.4271
9	I	A	3.2071
10	L	A	3.7959
11	M	A	3.5944
12	S	A	3.0061
13	T	A	3.1321
14	V	A	4.0342
15	I	A	3.9200
16	L	A	3.0489
17	S	A	1.7389
18	A	A	1.7924
19	A	A	1.6152
20	A	A	0.8774
21	P	A	0.5014
22	L	A	1.2046
23	S	A	0.2303
24	G	A	-0.2781
25	A	A	0.0297
26	S	A	0.0757
27	A	A	0.1501
28	A	A	0.3957
29	C	A	0.2625
30	T	A	0.0308
31	G	A	-0.6852
32	S	A	-0.7762
33	T	A	-1.2162
34	Q	A	-1.9709
35	H	A	-2.0382
36	Q	A	-1.8018
37	C	A	-0.5189
38	G	A	-0.9352
39	G	A	-0.9237
40	S	A	-0.6976
41	A	A	-0.5968
42	G	A	-0.7620
43	S	A	-0.6095
44	S	A	-0.7251
45	S	A	-1.0851
46	K	A	-1.3030
47	Y	A	0.2620
48	Q	A	-0.2663
49	L	A	1.2012
50	G	A	0.6929
51	L	A	1.2268
52	G	A	0.1415
53	S	A	-0.4048
54	A	A	-0.3225
55	G	A	-1.1755
56	S	A	-1.1436
57	K	A	-1.9507
58	P	A	-0.9363
59	V	A	0.4007
60	E	A	-1.4183
61	A	A	-0.8861
62	A	A	-0.6303
63	A	A	-0.9867
64	K	A	-1.9577
65	E	A	-1.1702
66	F	A	1.5034
67	V	A	2.1735
68	A	A	1.5797
69	P	A	1.3789
70	F	A	1.9376
71	P	A	0.6224

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	0.6846	6.2971
4.5	0.6693	6.2971
5.0	0.6527	6.2971
5.5	0.6523	6.2971
6.0	0.6863	6.2971
6.5	0.7588	6.2971
7.0	0.8594	6.2971
7.5	0.9763	6.2971
8.0	1.1007	6.2971
8.5	1.2273	6.2971
9.0	1.3525	6.2971