Project name: 52137abe87834fb

Chain sequence(s)	A: HMGVDATKDPIYEEARKFVISHGQASISLIQRQFSIGFNRAARIMSQFESEGMIGPPDGSKPRQVI
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.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/52137abe87834fb/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:19)

• Minimal score value: -3.1064
• Maximal score value: 1.8449
• Average score: -0.9766
• Total score value: -64.4583

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	-0.3745
2	M	A	0.6373
3	G	A	0.0722
4	V	A	0.7558
5	D	A	-1.1173
6	A	A	-0.5462
7	T	A	-0.7191
8	K	A	-1.3946
9	D	A	-1.4617
10	P	A	-0.8208
11	I	A	-1.0800
12	Y	A	0.0000
13	E	A	-3.1064
14	E	A	-2.9345
15	A	A	0.0000
16	R	A	-2.6741
17	K	A	-2.7605
18	F	A	-1.6185
19	V	A	0.0000
20	I	A	0.0101
21	S	A	-0.5778
22	H	A	-1.0451
23	G	A	-0.3504
24	Q	A	-0.9456
25	A	A	0.0000
26	S	A	-0.4274
27	I	A	0.1091
28	S	A	-0.2069
29	L	A	-0.5993
30	I	A	0.0000
31	Q	A	-1.1701
32	R	A	-2.3870
33	Q	A	-2.0085
34	F	A	-1.0662
35	S	A	-0.9503
36	I	A	0.0000
37	G	A	-0.2623
38	F	A	0.6975
39	N	A	-1.2054
40	R	A	-1.4031
41	A	A	0.0000
42	A	A	-1.0114
43	R	A	-2.4305
44	I	A	0.0000
45	M	A	0.0000
46	S	A	-1.7527
47	Q	A	-2.1660
48	F	A	0.0000
49	E	A	-2.5554
50	S	A	-2.0148
51	E	A	-2.6471
52	G	A	-1.5086
53	M	A	-0.6776
54	I	A	0.0000
55	G	A	-0.7143
56	P	A	-1.3767
57	P	A	-2.0986
58	D	A	-2.9153
59	G	A	-2.0690
60	S	A	-1.7940
61	K	A	-2.8018
62	P	A	-1.7961
63	R	A	0.0000
64	Q	A	-1.2854
65	V	A	0.2437
66	I	A	1.8449

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	-0.7408	3.0286
4.5	-0.8184	3.0286
5.0	-0.9098	3.0286
5.5	-0.9952	3.0286
6.0	-1.058	3.0286
6.5	-1.0916	3.0286
7.0	-1.1001	3.0286
7.5	-1.0933	3.0286
8.0	-1.0782	3.0286
8.5	-1.0559	3.0286
9.0	-1.0252	3.0286