Project name: b384b1524e5ace3

Chain sequence(s)	A: HMGDTMVTLNSVPPSKVVLDGKPLGDTPQKVKVASGSHTALFINSDQGMRETVPFSTKGEATKVVIGRK
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 globular. Max 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                                          (00:00:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b384b1524e5ace3/tmp/folded.pdb                (00:00:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)

• Minimal score value: -2.8794
• Maximal score value: 1.5193
• Average score: -1.0362
• Total score value: -71.5003

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	-1.0139
2	M	A	-0.6248
3	G	A	-1.4998
4	D	A	-2.6729
5	T	A	0.0000
6	M	A	-1.1782
7	V	A	0.0000
8	T	A	-0.3845
9	L	A	0.0000
10	N	A	-0.5352
11	S	A	0.0000
12	V	A	0.7347
13	P	A	0.0000
14	P	A	-0.6652
15	S	A	0.0000
16	K	A	-1.7546
17	V	A	0.0000
18	V	A	-1.2378
19	L	A	0.0000
20	D	A	-2.5903
21	G	A	-2.0801
22	K	A	-2.4304
23	P	A	-1.5391
24	L	A	-1.0204
25	G	A	-1.4037
26	D	A	-2.3361
27	T	A	-1.4130
28	P	A	-1.2800
29	Q	A	-1.7061
30	K	A	-1.9411
31	V	A	-1.3927
32	K	A	-2.3251
33	V	A	0.0000
34	A	A	-1.4078
35	S	A	-1.5560
36	G	A	-0.8799
37	S	A	-0.8925
38	H	A	-0.8756
39	T	A	-0.7664
40	A	A	0.0000
41	L	A	-0.8604
42	F	A	0.0000
43	I	A	-1.6703
44	N	A	-1.9752
45	S	A	-1.9312
46	D	A	-2.4865
47	Q	A	-2.5874
48	G	A	-2.2567
49	M	A	0.0000
50	R	A	-2.8130
51	E	A	-1.9553
52	T	A	-0.6961
53	V	A	-0.1776
54	P	A	-0.4637
55	F	A	0.0000
56	S	A	-0.8472
57	T	A	0.0000
58	K	A	-2.2948
59	G	A	-1.8891
60	E	A	-1.5576
61	A	A	-1.0913
62	T	A	-0.5824
63	K	A	-0.2016
64	V	A	1.5193
65	V	A	0.0000
66	I	A	1.0645
67	G	A	0.0000
68	R	A	-2.1988
69	K	A	-2.8794

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.834	1.7359
4.5	-0.8983	1.6656
5.0	-0.9689	1.5805
5.5	-1.0302	1.4911
6.0	-1.0666	1.4053
6.5	-1.0691	1.3293
7.0	-1.0423	1.2645
7.5	-0.9987	1.3677
8.0	-0.9456	1.487
8.5	-0.8822	1.6078
9.0	-0.8046	1.7283