Project name: N_half_og_true

Chain sequence(s)	A: MRVIIVIVGPSGAGKTTLLELAKEAKKEVPDAEVRTVTTRDDAKRVAEEAKRRGVWLE
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	Used: no changes made
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)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:01)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:05)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:05)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f9a5ac9eb383ae5/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)

• Minimal score value: -4.6293
• Maximal score value: 0.6166
• Average score: -1.6283
• Total score value: -94.4387

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	M	A	-0.1933
2	R	A	-1.9587
3	V	A	-0.4023
4	I	A	-0.5487
5	I	A	0.1292
6	V	A	0.2468
7	I	A	0.0000
8	V	A	0.5916
9	G	A	-0.1011
10	P	A	-0.5448
11	S	A	-0.5384
12	G	A	-0.7583
13	A	A	-0.2957
14	G	A	-0.3683
15	K	A	-0.0083
16	T	A	-0.1709
17	T	A	0.0009
18	L	A	0.6166
19	L	A	-0.3954
20	E	A	-1.5285
21	L	A	0.0397
22	A	A	0.0000
23	K	A	-2.9243
24	E	A	-3.0620
25	A	A	-2.3020
26	K	A	-3.1944
27	K	A	-3.8395
28	E	A	-3.3854
29	V	A	-2.4830
30	P	A	-2.5585
31	D	A	-2.8529
32	A	A	0.0000
33	E	A	-2.4029
34	V	A	-1.4570
35	R	A	-1.3007
36	T	A	-0.0646
37	V	A	0.0000
38	T	A	-0.6021
39	T	A	-1.9097
40	R	A	-3.3694
41	D	A	-3.8572
42	D	A	-2.8963
43	A	A	-2.9011
44	K	A	-4.3124
45	R	A	-4.3941
46	V	A	-3.1030
47	A	A	-3.3376
48	E	A	-4.6293
49	E	A	-4.1241
50	A	A	0.0000
51	K	A	-4.1015
52	R	A	-4.3649
53	R	A	-4.0782
54	G	A	-2.8172
55	V	A	0.0000
56	W	A	-0.0990
57	L	A	-0.2631
58	E	A	-1.2634

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	-1.6961	1.4847
4.5	-1.8364	1.4015
5.0	-2.0245	1.2622
5.5	-2.2258	1.2355
6.0	-2.3982	1.2367
6.5	-2.5067	1.2397
7.0	-2.5376	1.245
7.5	-2.5068	1.2522
8.0	-2.441	1.3138
8.5	-2.3553	1.4264
9.0	-2.2534	1.5393