Project name: 3b5267aaaf991b4 [mutate: LP42A]

Chain sequence(s)	A: RVRQYRNPHTGEVIETRGGNHRTYREWKARWGPEAVESWATLL
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	LP42A
Energy difference between WT (input) and mutated protein (by FoldX)	0.16312 kcal/mol

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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:00:36)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2e2b77e2cd39ecb/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:01)

• Minimal score value: -3.6807
• Maximal score value: 0.4943
• Average score: -1.5771
• Total score value: -67.8138

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	R	A	-2.0642
2	V	A	-1.6209
3	R	A	-1.9139
4	Q	A	-1.4380
5	Y	A	0.0000
6	R	A	-2.4514
7	N	A	0.0000
8	P	A	-1.5190
9	H	A	-1.7211
10	T	A	-1.4683
11	G	A	-1.8001
12	E	A	-1.9391
13	V	A	-0.7288
14	I	A	-1.0298
15	E	A	-2.0849
16	T	A	0.0000
17	R	A	-3.0519
18	G	A	-2.7482
19	G	A	-2.6077
20	N	A	-2.8468
21	H	A	-3.0973
22	R	A	-3.2509
23	T	A	-2.2868
24	Y	A	0.0000
25	R	A	-3.6807
26	E	A	-2.6354
27	W	A	0.0000
28	K	A	-2.4631
29	A	A	-1.7006
30	R	A	-2.1912
31	W	A	-1.1288
32	G	A	-1.5759
33	P	A	-2.0068
34	E	A	-2.1877
35	A	A	-1.3598
36	V	A	0.0000
37	E	A	-1.7436
38	S	A	-1.1682
39	W	A	-0.9896
40	A	A	-0.7683
41	T	A	-0.5634
42	P	A	-0.4759	mutated: LP42A
43	L	A	0.4943

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	-1.7586	1.0373
4.5	-1.8284	1.009
5.0	-1.9249	0.9626
5.5	-2.03	0.9049
6.0	-2.1238	0.8452
6.5	-2.1915	0.793
7.0	-2.2268	0.7568
7.5	-2.2363	0.7383
8.0	-2.2319	0.731
8.5	-2.222	0.7285
9.0	-2.2103	0.7277