Project name: 3f22cedd7d37ddf

Chain sequence(s)	A: HMAIAQVYVRMNEGEKLTLNGESQSITPASNGFATLKLQPGQYALVLQGNGQTRHQTLNITSAGTWLVNPQ
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                                          (00:01:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3f22cedd7d37ddf/tmp/folded.pdb                (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:37)

• Minimal score value: -3.0506
• Maximal score value: 1.4322
• Average score: -0.9546
• Total score value: -67.7772

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	-0.4111
2	M	A	0.4539
3	A	A	0.1530
4	I	A	-0.4884
5	A	A	0.0000
6	Q	A	-0.9049
7	V	A	0.0000
8	Y	A	0.3929
9	V	A	0.0000
10	R	A	-1.2102
11	M	A	0.0000
12	N	A	-2.9208
13	E	A	-3.0506
14	G	A	-2.4400
15	E	A	0.0000
16	K	A	-2.4863
17	L	A	0.0000
18	T	A	-1.7218
19	L	A	-1.3202
20	N	A	-2.1246
21	G	A	-1.9338
22	E	A	-2.5741
23	S	A	-1.7637
24	Q	A	-1.3091
25	S	A	-0.6508
26	I	A	-0.0281
27	T	A	-0.6948
28	P	A	-1.0514
29	A	A	-0.6466
30	S	A	-0.9881
31	N	A	-1.5179
32	G	A	-1.3979
33	F	A	-0.4251
34	A	A	0.0000
35	T	A	-0.1326
36	L	A	0.0000
37	K	A	-1.9724
38	L	A	0.0000
39	Q	A	-1.2496
40	P	A	-0.8557
41	G	A	-1.4336
42	Q	A	-2.0187
43	Y	A	-1.2860
44	A	A	-1.2700
45	L	A	0.0000
46	V	A	-1.3950
47	L	A	0.0000
48	Q	A	-2.3196
49	G	A	-2.5153
50	N	A	-2.5892
51	G	A	-1.5586
52	Q	A	-1.6712
53	T	A	-1.6210
54	R	A	-1.6939
55	H	A	-1.8475
56	Q	A	-1.3408
57	T	A	-1.0322
58	L	A	0.0000
59	N	A	-1.7767
60	I	A	0.0000
61	T	A	-0.8623
62	S	A	-0.4425
63	A	A	-0.3476
64	G	A	-0.3432
65	T	A	0.0324
66	W	A	0.9910
67	L	A	1.4322
68	V	A	0.0000
69	N	A	-1.5352
70	P	A	0.0000
71	Q	A	-2.0619

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	-0.7268	2.1783
4.5	-0.7473	2.1783
5.0	-0.7717	2.1783
5.5	-0.7901	2.1783
6.0	-0.7934	2.1783
6.5	-0.7788	2.1783
7.0	-0.7512	2.1783
7.5	-0.7173	2.1783
8.0	-0.6812	2.1783
8.5	-0.6445	2.1783
9.0	-0.6077	2.1781