Project name: WT_og

Chain sequence(s)	A: MRVIIVIVGPSGAGKTTLLELAKEAKKEVPDAEVRTV
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.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3a3ea31fd8a1a36/tmp/folded.pdb                (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:51)

• Minimal score value: -3.8413
• Maximal score value: 2.3642
• Average score: -0.6564
• Total score value: -24.2879

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	-0.1830
2	R	A	-1.6277
3	V	A	-0.1410
4	I	A	0.3942
5	I	A	1.1863
6	V	A	1.9791
7	I	A	0.0000
8	V	A	2.3642
9	G	A	0.7728
10	P	A	0.0030
11	S	A	-0.4741
12	G	A	-0.7799
13	A	A	-0.2462
14	G	A	-0.4102
15	K	A	0.2600
16	T	A	-0.2077
17	T	A	-0.0214
18	L	A	0.5900
19	L	A	-0.2991
20	E	A	-1.5297
21	L	A	0.0307
22	A	A	0.0000
23	K	A	-2.8996
24	E	A	-3.0651
25	A	A	-2.2948
26	K	A	-3.0807
27	K	A	-3.8413
28	E	A	-3.3868
29	V	A	-2.4662
30	P	A	-2.5415
31	D	A	-2.7152
32	A	A	0.0000
33	E	A	-1.8496
34	V	A	-0.8903
35	R	A	-0.3536
36	T	A	1.2427
37	V	A	2.1938

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	-0.3236	2.2189
4.5	-0.4422	2.2191
5.0	-0.6115	2.2198
5.5	-0.802	2.2217
6.0	-0.9746	2.2264
6.5	-1.0928	2.2354
7.0	-1.1372	2.2481
7.5	-1.1187	2.2627
8.0	-1.0635	2.2782
8.5	-0.9903	2.2938
9.0	-0.9046	2.3095