Project name: 4eb21b762d879b3

Chain sequence(s)	A: HMGQIVLGKHSGRAGFADALSRMGIELEDEEFNRAFARFKEIADRKVEIGEAELRAIIEDETQPR
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                                          (00:01:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4eb21b762d879b3/tmp/folded.pdb                (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:45)

• Minimal score value: -3.9657
• Maximal score value: 0.0598
• Average score: -1.6892
• Total score value: -109.7972

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	-0.6929
2	M	A	-0.1003
3	G	A	-0.6340
4	Q	A	-1.2766
5	I	A	0.0000
6	V	A	0.0598
7	L	A	0.0000
8	G	A	-1.4237
9	K	A	-2.6397
10	H	A	-1.8111
11	S	A	-1.4563
12	G	A	-1.6090
13	R	A	-2.1670
14	A	A	-1.3495
15	G	A	-1.3484
16	F	A	0.0000
17	A	A	-1.7165
18	D	A	-2.5315
19	A	A	0.0000
20	L	A	0.0000
21	S	A	-2.0173
22	R	A	-2.3292
23	M	A	-1.7161
24	G	A	-1.4291
25	I	A	-1.3865
26	E	A	-2.3016
27	L	A	-2.3877
28	E	A	-3.6892
29	D	A	-3.9657
30	E	A	-3.7116
31	E	A	-3.0516
32	F	A	-2.5757
33	N	A	-2.4969
34	R	A	-2.2193
35	A	A	0.0000
36	F	A	-1.3959
37	A	A	-1.4579
38	R	A	-1.8757
39	F	A	0.0000
40	K	A	-3.0375
41	E	A	-3.3507
42	I	A	-2.5421
43	A	A	0.0000
44	D	A	-3.7991
45	R	A	-3.3983
46	K	A	-2.2126
47	V	A	-0.3322
48	E	A	-1.4458
49	I	A	0.0000
50	G	A	-1.3506
51	E	A	-2.0180
52	A	A	-1.3158
53	E	A	-1.8241
54	L	A	0.0000
55	R	A	-2.4139
56	A	A	-1.9142
57	I	A	0.0000
58	I	A	0.0000
59	E	A	-2.9011
60	D	A	-2.9632
61	E	A	-2.5736
62	T	A	-2.4622
63	Q	A	-2.7033
64	P	A	-2.0789
65	R	A	-2.4563

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	-1.3916	0.5351
4.5	-1.5491	0.4058
5.0	-1.7551	0.2261
5.5	-1.9772	0.026
6.0	-2.1838	0.0
6.5	-2.3511	0.0
7.0	-2.4688	0.0
7.5	-2.5454	0.0
8.0	-2.5974	0.0
8.5	-2.633	0.0
9.0	-2.6503	0.0