Project name: d345e4acd1dbb9

Chain sequence(s)	A: HGEGTFTSDLSLQMEEEAVILFIEWLANGGPSSGAPPPS
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d345e4acd1dbb9/tmp/folded.pdb                 (00:00:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:07)

• Minimal score value: -2.187
• Maximal score value: 2.5815
• Average score: -0.1883
• Total score value: -7.3441

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	-1.7919
2	G	A	-1.9395
3	E	A	-2.1870
4	G	A	-1.0120
5	T	A	-0.2495
6	F	A	1.3690
7	T	A	0.4847
8	S	A	-0.1127
9	D	A	-0.3316
10	L	A	0.4470
11	S	A	-0.2135
12	L	A	-0.3500
13	Q	A	-1.7368
14	M	A	-1.0547
15	E	A	-2.1801
16	E	A	-2.1087
17	E	A	-1.4452
18	A	A	0.1143
19	V	A	1.2124
20	I	A	2.2063
21	L	A	2.1316
22	F	A	2.5357
23	I	A	2.5815
24	E	A	0.3706
25	W	A	0.7327
26	L	A	1.1268
27	A	A	-0.0704
28	N	A	-1.2270
29	G	A	-0.9175
30	G	A	0.0000
31	P	A	-0.6226
32	S	A	-0.6877
33	S	A	-0.8027
34	G	A	-0.8992
35	A	A	-0.6761
36	P	A	-0.5887
37	P	A	0.0108
38	P	A	0.5414
39	S	A	-0.0038

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	1.7872	6.1264
4.5	1.6434	5.9997
5.0	1.4328	5.7983
5.5	1.1867	5.5526
6.0	0.9418	5.3023
6.5	0.7329	5.0868
7.0	0.5861	4.9413
7.5	0.4983	4.8688
8.0	0.4452	4.8405
8.5	0.4093	4.8309
9.0	0.3858	4.8278