Project name: jiasin [mutate: HR18A]

Chain sequence(s)	A: KCNTATCATQRLANFLVHSSNNFGPILPPTNVGSNTY
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	HR18A
Energy difference between WT (input) and mutated protein (by FoldX)	-1.02194 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                                                       (00:00:15)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9aa69d17baff31d/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:29)

• Minimal score value: -1.8905
• Maximal score value: 2.6252
• Average score: -0.3077
• Total score value: -11.3851

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	K	A	-1.6968
2	C	A	-0.8056
3	N	A	-1.4046
4	T	A	-0.8454
5	A	A	-0.7048
6	T	A	-0.7961
7	C	A	-1.0892
8	A	A	-0.9160
9	T	A	-0.6042
10	Q	A	-1.2555
11	R	A	-1.1367
12	L	A	0.5600
13	A	A	0.3728
14	N	A	-0.1897
15	F	A	0.8211
16	L	A	1.0371
17	V	A	-0.1429
18	R	A	-1.5273	mutated: HR18A
19	S	A	-0.9751
20	S	A	-1.0449
21	N	A	-1.8905
22	N	A	-1.5378
23	F	A	0.6216
24	G	A	0.3837
25	P	A	1.1751
26	I	A	2.6252
27	L	A	2.1837
28	P	A	0.5282
29	P	A	0.0495
30	T	A	-0.6353
31	N	A	-0.9878
32	V	A	0.6163
33	G	A	-0.7906
34	S	A	-0.8914
35	N	A	-1.2277
36	T	A	-0.2104
37	Y	A	0.9469

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	0.3474	5.8691
4.5	0.3486	5.8691
5.0	0.3519	5.8691
5.5	0.3604	5.8691
6.0	0.3779	5.8691
6.5	0.4046	5.8691
7.0	0.4366	5.8691
7.5	0.4709	5.8691
8.0	0.5058	5.8691
8.5	0.5409	5.8691
9.0	0.5753	5.8691