Project name: 3e1a3b715eb93ab

Chain sequence(s)	A: HMAPEPFPELTTREREVLDLLASGRRTAAIAQALYVSPKTVSNHLTSIFAKLEVADRAAAMIRAREEGLGQ
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.         (00:00:00)
[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                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3e1a3b715eb93ab/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)

• Minimal score value: -3.5265
• Maximal score value: 1.1329
• Average score: -1.0378
• Total score value: -73.6817

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	-0.4952
2	M	A	0.2945
3	A	A	-0.2365
4	P	A	-1.0245
5	E	A	-1.9578
6	P	A	-2.1363
7	F	A	0.0000
8	P	A	-1.6097
9	E	A	-2.2811
10	L	A	0.0000
11	T	A	-1.1932
12	T	A	-1.4495
13	R	A	-1.7419
14	E	A	0.0000
15	R	A	-1.8773
16	E	A	-2.0410
17	V	A	0.0000
18	L	A	0.0000
19	D	A	-1.7310
20	L	A	-1.1976
21	L	A	0.0000
22	A	A	0.0000
23	S	A	-1.3748
24	G	A	-1.5572
25	R	A	-2.0812
26	R	A	-2.4083
27	T	A	-1.6257
28	A	A	-1.2529
29	A	A	-1.1521
30	I	A	0.0000
31	A	A	0.0000
32	Q	A	-0.5856
33	A	A	-0.1987
34	L	A	0.1967
35	Y	A	1.1329
36	V	A	0.4492
37	S	A	-0.5012
38	P	A	-1.4355
39	K	A	-2.1829
40	T	A	-1.3832
41	V	A	0.0000
42	S	A	-1.5240
43	N	A	-1.9185
44	H	A	-1.4771
45	L	A	0.0000
46	T	A	-0.8098
47	S	A	-0.7988
48	I	A	0.0000
49	F	A	-0.9471
50	A	A	-0.9675
51	K	A	-1.6305
52	L	A	0.0000
53	E	A	-2.0820
54	V	A	0.0000
55	A	A	-0.9396
56	D	A	-1.5061
57	R	A	-0.8342
58	A	A	-0.2074
59	A	A	-0.2914
60	A	A	0.0000
61	M	A	-0.4262
62	I	A	0.0070
63	R	A	-1.8986
64	A	A	0.0000
65	R	A	-3.2720
66	E	A	-3.4843
67	E	A	-3.5265
68	G	A	-2.7381
69	L	A	-2.2933
70	G	A	-1.8324
71	Q	A	-1.6447

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	-0.6873	2.0504
4.5	-0.7493	1.9169
5.0	-0.8363	1.7324
5.5	-0.9342	1.5927
6.0	-1.025	1.5927
6.5	-1.0953	1.5927
7.0	-1.1381	1.5926
7.5	-1.1544	1.5924
8.0	-1.1525	1.5916
8.5	-1.1405	1.5893
9.0	-1.1223	1.5819