Project name: f027ad7270fb23f

Chain sequence(s)	A: HMGPIGYKLVEVNGTRETIFKQGTLNTSDKEVEFTGMKLGPRYKLYITSVPGGYDRPVTPISEFYFDAAGI
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f027ad7270fb23f/tmp/folded.pdb                (00:01:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:46)

• Minimal score value: -3.7876
• Maximal score value: 2.2113
• Average score: -0.7036
• Total score value: -49.9541

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	-0.8927
2	M	A	-0.2262
3	G	A	-0.2947
4	P	A	-0.4843
5	I	A	-0.3486
6	G	A	-0.4792
7	Y	A	0.0000
8	K	A	-0.9366
9	L	A	0.0000
10	V	A	0.0000
11	E	A	0.0000
12	V	A	-1.6586
13	N	A	-1.9295
14	G	A	-1.6613
15	T	A	-1.5171
16	R	A	-2.6636
17	E	A	-1.9858
18	T	A	-0.4502
19	I	A	0.7031
20	F	A	0.3737
21	K	A	-0.7780
22	Q	A	-1.4852
23	G	A	-1.1917
24	T	A	-1.0136
25	L	A	-1.9879
26	N	A	-2.7711
27	T	A	-2.2010
28	S	A	-2.3093
29	D	A	-3.5976
30	K	A	-3.7439
31	E	A	-3.7876
32	V	A	-2.1373
33	E	A	-1.8598
34	F	A	-0.5959
35	T	A	-0.7689
36	G	A	-0.4676
37	M	A	-0.3020
38	K	A	-1.2868
39	L	A	0.2984
40	G	A	-0.5330
41	P	A	-1.0250
42	R	A	-1.9899
43	Y	A	0.0000
44	K	A	-0.9262
45	L	A	-0.1423
46	Y	A	0.1360
47	I	A	0.0000
48	T	A	-0.2249
49	S	A	-0.4107
50	V	A	-0.1994
51	P	A	-0.3408
52	G	A	-0.6172
53	G	A	-0.5254
54	Y	A	-0.1258
55	D	A	-1.5749
56	R	A	-1.1743
57	P	A	0.2740
58	V	A	1.4034
59	T	A	0.9548
60	P	A	0.4721
61	I	A	1.1733
62	S	A	-0.2484
63	E	A	-1.6124
64	F	A	-0.2202
65	Y	A	0.3173
66	F	A	0.7639
67	D	A	-0.2144
68	A	A	0.0530
69	A	A	0.0479
70	G	A	0.7825
71	I	A	2.2113

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	-0.3588	3.9172
4.5	-0.4453	3.8633
5.0	-0.5534	3.8033
5.5	-0.665	3.7411
6.0	-0.7601	3.6782
6.5	-0.8214	3.6151
7.0	-0.845	3.5523
7.5	-0.8417	3.4906
8.0	-0.8239	3.432
8.5	-0.7954	3.3816
9.0	-0.7545	3.3454