Project name: ffe26745f350da1

Chain sequence(s)	A: HMEDPDAELRAQAKEIFKREGYGSTTLLQKQLSIGYGRASRIVQQLFESGFLGPDRGSNLGREVI
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                                          (00:02:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ffe26745f350da1/tmp/folded.pdb                (00:02:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:53)

• Minimal score value: -3.9023
• Maximal score value: 1.6569
• Average score: -1.1062
• Total score value: -71.9012

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	-1.0751
2	M	A	-0.4810
3	E	A	-1.9142
4	D	A	-1.6441
5	P	A	-1.2207
6	D	A	0.0000
7	A	A	-1.5211
8	E	A	-2.0932
9	L	A	-1.3513
10	R	A	-1.5563
11	A	A	-1.4241
12	Q	A	-1.7486
13	A	A	0.0000
14	K	A	-2.1642
15	E	A	-2.8397
16	I	A	0.0000
17	F	A	0.0000
18	K	A	-3.4539
19	R	A	-3.9023
20	E	A	-3.5482
21	G	A	-2.2140
22	Y	A	-1.4163
23	G	A	0.0000
24	S	A	-0.6119
25	T	A	-0.5655
26	T	A	-0.6350
27	L	A	0.0000
28	L	A	0.0000
29	Q	A	-1.4585
30	K	A	-2.4939
31	Q	A	-2.1257
32	L	A	-1.0977
33	S	A	-0.9665
34	I	A	-0.6146
35	G	A	-0.4224
36	Y	A	0.3894
37	G	A	-0.6255
38	R	A	-1.0768
39	A	A	0.0000
40	S	A	-0.9166
41	R	A	-1.5606
42	I	A	0.0000
43	V	A	0.0000
44	Q	A	-1.5105
45	Q	A	-1.4942
46	L	A	0.0000
47	F	A	-0.8937
48	E	A	-1.9617
49	S	A	-1.1851
50	G	A	-0.4529
51	F	A	-0.0195
52	L	A	0.0000
53	G	A	0.0000
54	P	A	-1.4005
55	D	A	-2.6903
56	R	A	-2.2062
57	G	A	-1.5535
58	S	A	-1.2142
59	N	A	-1.4609
60	L	A	-0.8128
61	G	A	-1.3655
62	R	A	-1.4871
63	E	A	-1.3275
64	V	A	-0.1719
65	I	A	1.6569

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	-0.8783	2.9338
4.5	-0.9691	2.8877
5.0	-1.0863	2.8248
5.5	-1.2096	2.7587
6.0	-1.3156	2.7062
6.5	-1.3829	2.6858
7.0	-1.405	2.7048
7.5	-1.3947	2.7516
8.0	-1.3672	2.8115
8.5	-1.3289	2.876
9.0	-1.2815	2.9418