Project name: a11cd52f8143039

Chain sequence(s)	A: HMIEAPDPIDAILFRMHEKGLKQADLAPYFGTTSRVSEVLNRKRALTVDMIRALSIGLGLSVETLIG
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:01:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a11cd52f8143039/tmp/folded.pdb                (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:40)

• Minimal score value: -3.7692
• Maximal score value: 1.5346
• Average score: -0.827
• Total score value: -55.4118

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	-0.1685
2	M	A	1.0435
3	I	A	1.3607
4	E	A	-0.8548
5	A	A	-0.6103
6	P	A	-1.4022
7	D	A	-1.4446
8	P	A	-0.4020
9	I	A	-1.0527
10	D	A	-1.3261
11	A	A	0.0000
12	I	A	0.0000
13	L	A	-0.3430
14	F	A	0.4362
15	R	A	-1.0385
16	M	A	0.0000
17	H	A	-2.0454
18	E	A	-2.7083
19	K	A	-2.9022
20	G	A	-2.2850
21	L	A	-2.0895
22	K	A	-2.7555
23	Q	A	-2.1371
24	A	A	-1.5066
25	D	A	-1.6825
26	L	A	0.0000
27	A	A	-1.0542
28	P	A	-0.5019
29	Y	A	-0.5579
30	F	A	0.0000
31	G	A	-0.7007
32	T	A	-0.7699
33	T	A	-0.9920
34	S	A	-0.9849
35	R	A	-1.6434
36	V	A	0.0000
37	S	A	-1.9274
38	E	A	-2.7700
39	V	A	0.0000
40	L	A	-2.0786
41	N	A	-3.0620
42	R	A	-3.6501
43	K	A	-3.7692
44	R	A	-2.9153
45	A	A	-0.9410
46	L	A	-0.0377
47	T	A	0.2337
48	V	A	0.8657
49	D	A	-1.4676
50	M	A	0.0000
51	I	A	-0.0171
52	R	A	-1.3076
53	A	A	-0.4983
54	L	A	0.0000
55	S	A	-0.1380
56	I	A	1.3583
57	G	A	0.3651
58	L	A	0.0000
59	G	A	-0.1246
60	L	A	0.0000
61	S	A	-0.2249
62	V	A	0.1898
63	E	A	-1.0193
64	T	A	-0.6121
65	L	A	0.0000
66	I	A	1.5346
67	G	A	-0.2789

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	-0.6357	3.1832
4.5	-0.7263	3.0671
5.0	-0.8353	2.9121
5.5	-0.9433	2.741
6.0	-1.0316	2.5768
6.5	-1.0891	2.4427
7.0	-1.1165	2.3537
7.5	-1.1224	2.3021
8.0	-1.1137	2.2713
8.5	-1.0917	2.2527
9.0	-1.0552	2.2432