Project name: 82d4b7c3b7d7315

Chain sequence(s)	A: HMGKKGSDDEYYETIRQYVLDSQTASTSSIMRHFGLGYGRAASILDSLEEEGIVKTIGNGRKVVIK
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                                          (00:02:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/82d4b7c3b7d7315/tmp/folded.pdb                (00:02:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:45)

• Minimal score value: -3.6443
• Maximal score value: 0.6396
• Average score: -1.1807
• Total score value: -77.9284

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	-0.8320
2	M	A	-0.2782
3	G	A	-1.3899
4	K	A	-2.9497
5	K	A	-2.9845
6	G	A	0.0000
7	S	A	-2.8146
8	D	A	-3.2220
9	D	A	0.0000
10	E	A	-2.3439
11	Y	A	-1.2507
12	Y	A	0.0000
13	E	A	-2.5244
14	T	A	-1.2812
15	I	A	0.0000
16	R	A	-1.4761
17	Q	A	-1.7168
18	Y	A	-1.3948
19	V	A	0.0000
20	L	A	-1.3167
21	D	A	-2.1831
22	S	A	-1.4662
23	Q	A	-1.5180
24	T	A	-0.7193
25	A	A	0.0000
26	S	A	-0.6666
27	T	A	-0.5880
28	S	A	-0.5569
29	S	A	-0.9716
30	I	A	0.0000
31	M	A	-1.1271
32	R	A	-2.4065
33	H	A	-1.8280
34	F	A	-0.8925
35	G	A	-1.0958
36	L	A	0.0000
37	G	A	-0.4763
38	Y	A	0.5848
39	G	A	-0.3611
40	R	A	-1.2385
41	A	A	0.0000
42	A	A	-0.5978
43	S	A	-1.7822
44	I	A	0.0000
45	L	A	0.0000
46	D	A	-3.2083
47	S	A	0.0000
48	L	A	0.0000
49	E	A	-2.8780
50	E	A	-3.6443
51	E	A	-3.3379
52	G	A	-2.1977
53	I	A	0.0000
54	V	A	0.0000
55	K	A	-1.9225
56	T	A	-1.5750
57	I	A	-0.9122
58	G	A	-1.5722
59	N	A	-2.1891
60	G	A	-2.1086
61	R	A	-2.5931
62	K	A	-1.5241
63	V	A	-0.1784
64	V	A	-0.0763
65	I	A	0.6396
66	K	A	-0.9841

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	-1.2194	0.8274
4.5	-1.3069	0.8274
5.0	-1.4162	0.8274
5.5	-1.5274	0.8274
6.0	-1.6171	0.8274
6.5	-1.6694	0.8274
7.0	-1.6867	0.8968
7.5	-1.6817	1.2119
8.0	-1.664	1.5394
8.5	-1.6356	1.8699
9.0	-1.5939	2.1974