Project name: eb84f33acacebfa

Chain sequence(s)	A: HMEEEWRVKVTSAGMNEYNSSGKMTKFFTAVLDHFKALPTIEQALYPKEYATDLQSRIDLDFNYRTN
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.         (00:00:02)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eb84f33acacebfa/tmp/folded.pdb                (00:02:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:41)

• Minimal score value: -3.9598
• Maximal score value: 1.8276
• Average score: -1.0542
• Total score value: -70.6303

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	-2.1007
2	M	A	-1.7308
3	E	A	-3.4768
4	E	A	-3.9598
5	E	A	-3.5236
6	W	A	-2.7798
7	R	A	-3.0250
8	V	A	-1.2798
9	K	A	-2.2946
10	V	A	0.0000
11	T	A	-0.4614
12	S	A	-0.5423
13	A	A	-0.9641
14	G	A	0.0000
15	M	A	-0.4621
16	N	A	-1.4033
17	E	A	0.0000
18	Y	A	-0.9269
19	N	A	-1.7517
20	S	A	-1.0704
21	S	A	-1.0151
22	G	A	0.0000
23	K	A	-1.0297
24	M	A	-0.5873
25	T	A	-1.0671
26	K	A	-1.4648
27	F	A	-0.3036
28	F	A	-0.7302
29	T	A	-1.1256
30	A	A	-0.9294
31	V	A	-0.8261
32	L	A	-1.3174
33	D	A	-2.2420
34	H	A	-1.7347
35	F	A	0.0000
36	K	A	-2.2784
37	A	A	-1.2984
38	L	A	-0.5994
39	P	A	-0.1290
40	T	A	0.4263
41	I	A	1.8276
42	E	A	0.5165
43	Q	A	0.1351
44	A	A	0.9332
45	L	A	1.7434
46	Y	A	0.9083
47	P	A	-0.7933
48	K	A	-2.1698
49	E	A	-2.4811
50	Y	A	-1.2563
51	A	A	-1.5375
52	T	A	-1.5020
53	D	A	-1.8651
54	L	A	0.0000
55	Q	A	-1.5658
56	S	A	-1.2710
57	R	A	-1.2464
58	I	A	-1.3115
59	D	A	-1.6923
60	L	A	0.0615
61	D	A	-0.9482
62	F	A	-0.2488
63	N	A	-0.7090
64	Y	A	-0.8648
65	R	A	-2.1737
66	T	A	-1.4724
67	N	A	-1.6419

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	-0.8487	4.0549
4.5	-0.9726	4.0091
5.0	-1.1234	3.9272
5.5	-1.2737	3.8181
6.0	-1.3952	3.7001
6.5	-1.4654	3.5914
7.0	-1.4822	3.5102
7.5	-1.462	3.465
8.0	-1.4215	3.446
8.5	-1.3675	3.439
9.0	-1.2982	3.436