Project name: 582a205f9c7cded

Chain sequence(s)	A: HMKQVINIAVQVSGKMRASIEFPVDASKEEILNTVKQHPKIAPRLEGMEIIREIVVPKKLVNLVVKPSK
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.         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/582a205f9c7cded/tmp/folded.pdb                (00:03:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:42)

• Minimal score value: -3.4952
• Maximal score value: 0.0
• Average score: -1.4132
• Total score value: -97.5111

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	-1.0877
2	M	A	-0.3606
3	K	A	-1.7115
4	Q	A	-1.2853
5	V	A	-0.0946
6	I	A	-1.3439
7	N	A	-2.1346
8	I	A	0.0000
9	A	A	-1.0149
10	V	A	0.0000
11	Q	A	-0.5727
12	V	A	0.0000
13	S	A	-0.8038
14	G	A	-1.1026
15	K	A	-1.5838
16	M	A	-0.1971
17	R	A	-0.9928
18	A	A	0.0000
19	S	A	-1.1682
20	I	A	0.0000
21	E	A	-2.0687
22	F	A	0.0000
23	P	A	-1.3519
24	V	A	-1.2158
25	D	A	-2.0713
26	A	A	-1.9543
27	S	A	-2.3320
28	K	A	-2.8319
29	E	A	-3.4505
30	E	A	-3.4952
31	I	A	0.0000
32	L	A	-2.5349
33	N	A	-3.0677
34	T	A	-2.0683
35	V	A	0.0000
36	K	A	-2.3810
37	Q	A	-2.2738
38	H	A	-1.7715
39	P	A	-1.6489
40	K	A	-2.3118
41	I	A	0.0000
42	A	A	-1.9435
43	P	A	-1.9187
44	R	A	-2.0300
45	L	A	-2.1138
46	E	A	-2.5564
47	G	A	-2.2791
48	M	A	-2.0573
49	E	A	-2.3871
50	I	A	-0.7753
51	I	A	-0.3508
52	R	A	-2.0575
53	E	A	-1.9836
54	I	A	-0.5756
55	V	A	-0.7970
56	V	A	-0.4367
57	P	A	-1.4040
58	K	A	-2.6912
59	K	A	-2.4694
60	L	A	-0.8641
61	V	A	0.0000
62	N	A	-0.7733
63	L	A	0.0000
64	V	A	-0.8287
65	V	A	-1.1140
66	K	A	-2.0475
67	P	A	-2.1349
68	S	A	-2.2931
69	K	A	-2.3449

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	-1.4438	0.0747
4.5	-1.5437	0.0
5.0	-1.6666	0.0
5.5	-1.7753	0.0
6.0	-1.8302	0.0
6.5	-1.808	0.0
7.0	-1.7144	0.0961
7.5	-1.5759	0.3338
8.0	-1.4168	0.7395
8.5	-1.2484	1.1529
9.0	-1.0753	1.5711