Project name: 182

Chain sequence(s)	A: ASLRAQLLAALQDKQASPALIDQFLAVFDALPLSQKPLFLTAVKICAPENLPLLLSVVQA
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                                          (00:00:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a0086260bc5a580/tmp/folded.pdb                (00:00:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:52)

• Minimal score value: -2.9692
• Maximal score value: 1.9748
• Average score: -0.3742
• Total score value: -22.4505

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	A	A	-0.4459
2	S	A	-0.3821
3	L	A	-0.2836
4	R	A	-0.9321
5	A	A	-0.2850
6	Q	A	-0.7647
7	L	A	0.0000
8	L	A	-0.4426
9	A	A	-0.9371
10	A	A	-1.4124
11	L	A	0.0000
12	Q	A	-2.5161
13	D	A	-2.9692
14	K	A	-2.5699
15	Q	A	-2.4442
16	A	A	-1.8103
17	S	A	-0.9474
18	P	A	-1.1343
19	A	A	-0.7934
20	L	A	-0.7326
21	I	A	0.0000
22	D	A	-2.0404
23	Q	A	-1.5235
24	F	A	0.0000
25	L	A	0.0000
26	A	A	-1.1462
27	V	A	0.0000
28	F	A	0.0000
29	D	A	-1.4631
30	A	A	-0.4908
31	L	A	-0.3082
32	P	A	0.0611
33	L	A	1.0431
34	S	A	0.3629
35	Q	A	0.1524
36	K	A	0.0504
37	P	A	0.4350
38	L	A	1.1217
39	F	A	0.0000
40	L	A	0.0000
41	T	A	0.3560
42	A	A	0.5908
43	V	A	0.0000
44	K	A	-0.7923
45	I	A	1.1473
46	C	A	0.1721
47	A	A	-0.6736
48	P	A	-1.6427
49	E	A	-2.1188
50	N	A	-1.0158
51	L	A	0.0000
52	P	A	0.1836
53	L	A	1.3305
54	L	A	1.0281
55	L	A	0.7374
56	S	A	1.0017
57	V	A	1.9748
58	V	A	0.9015
59	Q	A	-0.2520
60	A	A	0.1694

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	0.6179	2.7819
4.5	0.5528	2.7324
5.0	0.474	2.6688
5.5	0.3933	2.6015
6.0	0.3209	2.541
6.5	0.2638	2.4975
7.0	0.2216	2.4743
7.5	0.1887	2.4649
8.0	0.1614	2.4747
8.5	0.1407	2.7093
9.0	0.1319	2.9433