Project name: 734d2a118e2f1cb

Chain sequence(s)	A: HMEQYLLGEGDILTIDGKQYALVSFGNQTSTVRAQNESQEIISFSTDELLDLLRKSPENDHYLKNPYDLGV
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/734d2a118e2f1cb/tmp/folded.pdb                (00:02:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:38)

• Minimal score value: -3.642
• Maximal score value: 1.7079
• Average score: -1.2614
• Total score value: -89.5617

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	H	A	-1.1549
2	M	A	-0.6284
3	E	A	-2.4107
4	Q	A	-1.9665
5	Y	A	-0.9382
6	L	A	-0.3387
7	L	A	-0.1043
8	G	A	-0.6633
9	E	A	-1.6679
10	G	A	-1.1581
11	D	A	-0.4642
12	I	A	0.0725
13	L	A	0.0000
14	T	A	0.0000
15	I	A	0.0000
16	D	A	-2.8211
17	G	A	-2.5722
18	K	A	-2.7642
19	Q	A	-2.4365
20	Y	A	0.0000
21	A	A	-0.5952
22	L	A	0.0000
23	V	A	0.1903
24	S	A	-0.3241
25	F	A	-0.1575
26	G	A	-0.8273
27	N	A	-2.0868
28	Q	A	-2.2576
29	T	A	-1.3854
30	S	A	0.0000
31	T	A	0.3333
32	V	A	0.0000
33	R	A	-1.3744
34	A	A	0.0000
35	Q	A	-2.6984
36	N	A	-3.5553
37	E	A	-3.1658
38	S	A	-2.4623
39	Q	A	-2.6511
40	E	A	-2.3409
41	I	A	0.1636
42	I	A	0.4586
43	S	A	0.1566
44	F	A	-0.4834
45	S	A	-1.7297
46	T	A	0.0000
47	D	A	-3.1820
48	E	A	-2.8585
49	L	A	0.0000
50	L	A	0.0000
51	D	A	-3.4788
52	L	A	-2.5019
53	L	A	0.0000
54	R	A	-3.6401
55	K	A	-3.6420
56	S	A	-2.9758
57	P	A	-2.6279
58	E	A	-2.9703
59	N	A	0.0000
60	D	A	-3.4831
61	H	A	-2.2537
62	Y	A	-1.3833
63	L	A	-1.8409
64	K	A	-2.2217
65	N	A	-2.2316
66	P	A	-0.8356
67	Y	A	0.1918
68	D	A	-1.2062
69	L	A	0.1648
70	G	A	0.5167
71	V	A	1.7079

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	-0.796	2.0643
4.5	-0.9422	2.0126
5.0	-1.118	1.9536
5.5	-1.2958	1.8919
6.0	-1.4527	1.8293
6.5	-1.5743	1.7665
7.0	-1.6596	1.7038
7.5	-1.7199	1.642
8.0	-1.7651	1.5827
8.5	-1.7952	1.5302
9.0	-1.8038	1.4907