Project name: 57e

Chain sequence(s)	A: DIKTQANNLIAAIQAKPSQTSSEEFLISMIESSLKFIAQIEAKPSQTSSDLELIAIHEDHIQKLIDLSKQ
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)
[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                                          (00:01:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/32fc2bb64a66229/tmp/folded.pdb                (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:44)

• Minimal score value: -2.83
• Maximal score value: 0.9097
• Average score: -0.9883
• Total score value: -69.1802

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	D	A	-2.0712
2	I	A	-1.9540
3	K	A	-1.9652
4	T	A	-1.9173
5	Q	A	-2.1994
6	A	A	0.0000
7	N	A	-2.1711
8	N	A	-2.1339
9	L	A	-1.0897
10	I	A	-1.2882
11	A	A	-1.1025
12	A	A	-0.8625
13	I	A	0.0000
14	Q	A	-1.8567
15	A	A	-1.0186
16	K	A	-1.5364
17	P	A	-1.0586
18	S	A	-1.2459
19	Q	A	-1.3064
20	T	A	-0.7967
21	S	A	-0.6338
22	S	A	-0.3963
23	E	A	-0.8827
24	E	A	-1.3166
25	F	A	0.7454
26	L	A	0.0000
27	I	A	-0.4875
28	S	A	-0.1743
29	M	A	-0.2010
30	I	A	0.0000
31	E	A	-1.3900
32	S	A	-0.8921
33	S	A	0.0000
34	L	A	-1.1331
35	K	A	-1.7596
36	F	A	-0.1454
37	I	A	0.0000
38	A	A	-1.3349
39	Q	A	-1.7865
40	I	A	0.0000
41	E	A	-2.3533
42	A	A	-1.6015
43	K	A	-1.9418
44	P	A	-1.1246
45	S	A	-1.1551
46	Q	A	-1.1129
47	T	A	-0.4901
48	S	A	-0.4570
49	S	A	-0.5971
50	D	A	-0.4220
51	L	A	0.3456
52	E	A	-0.7040
53	L	A	0.4918
54	I	A	0.0000
55	A	A	0.0836
56	I	A	0.9097
57	H	A	-0.2357
58	E	A	-1.5965
59	D	A	-2.1403
60	H	A	-1.8518
61	I	A	0.0000
62	Q	A	-2.5620
63	K	A	-2.8300
64	L	A	0.0000
65	I	A	0.0000
66	D	A	-2.3386
67	L	A	-0.6738
68	S	A	-1.3232
69	K	A	-2.2745
70	Q	A	-1.8624

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	-0.4795	3.023
4.5	-0.5794	2.8745
5.0	-0.7052	2.65
5.5	-0.834	2.3849
6.0	-0.9419	2.1217
6.5	-1.0096	1.9021
7.0	-1.0305	1.7597
7.5	-1.0149	1.6912
8.0	-0.9773	1.6651
8.5	-0.9248	1.8121
9.0	-0.8582	2.0543