Project name: 64769c35444940

Chain sequence(s)	A: HMEDTTLGGRISMARETSGLSVDQVVKRLGVRAKTYEAWEADRSEPRANKLVALAGILNISPPYLLSGL
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]                                                (00:00:02)
[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.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/64769c35444940/tmp/folded.pdb                 (00:03:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:40)

• Minimal score value: -3.611
• Maximal score value: 1.9115
• Average score: -0.9308
• Total score value: -64.2231

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	-1.0718
2	M	A	-0.3608
3	E	A	-1.5350
4	D	A	-1.4412
5	T	A	-0.8025
6	T	A	-0.5546
7	L	A	-0.4501
8	G	A	0.0000
9	G	A	0.0000
10	R	A	0.0000
11	I	A	0.0000
12	S	A	-0.9452
13	M	A	-0.9089
14	A	A	0.0000
15	R	A	-1.1981
16	E	A	-1.9627
17	T	A	-1.2111
18	S	A	-1.0350
19	G	A	-1.1184
20	L	A	-0.9654
21	S	A	-1.1345
22	V	A	-1.9342
23	D	A	-2.8839
24	Q	A	-2.3839
25	V	A	0.0000
26	V	A	0.0000
27	K	A	-3.6110
28	R	A	-3.0801
29	L	A	0.0000
30	G	A	-1.8678
31	V	A	-1.9714
32	R	A	-2.9822
33	A	A	-2.6503
34	K	A	-2.6606
35	T	A	-2.2692
36	Y	A	0.0000
37	E	A	-2.5143
38	A	A	-2.6446
39	W	A	0.0000
40	E	A	-1.8545
41	A	A	-1.9026
42	D	A	-2.6851
43	R	A	-3.0829
44	S	A	-2.7099
45	E	A	-3.0465
46	P	A	0.0000
47	R	A	-2.6018
48	A	A	-1.1954
49	N	A	-1.4473
50	K	A	-1.3822
51	L	A	0.0000
52	V	A	1.0510
53	A	A	-0.0405
54	L	A	0.0000
55	A	A	0.0000
56	G	A	-0.2676
57	I	A	-0.3656
58	L	A	0.0000
59	N	A	-1.1829
60	I	A	-0.0806
61	S	A	0.3533
62	P	A	0.6384
63	P	A	0.9599
64	Y	A	1.2106
65	L	A	0.0000
66	L	A	1.9115
67	S	A	1.0898
68	G	A	0.8321
69	L	A	1.7245

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.9476	3.1115
4.5	-1.036	3.1115
5.0	-1.1452	3.1115
5.5	-1.257	3.1115
6.0	-1.3522	3.1115
6.5	-1.4176	3.1115
7.0	-1.452	3.1115
7.5	-1.4641	3.1115
8.0	-1.4626	3.1114
8.5	-1.4502	3.1112
9.0	-1.4252	3.1107