Project name: ebd9e012db005a7

Chain sequence(s)	A: HMKIIEEFIDSLFSGVVETSETKQLKADLLANAEDRYEDLLSQGKSENEAIGTIISEFGTIDELMEEL
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                                          (00:01:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ebd9e012db005a7/tmp/folded.pdb                (00:01:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:06)

• Minimal score value: -4.1089
• Maximal score value: 0.5574
• Average score: -1.6591
• Total score value: -112.822

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	-1.7401
2	M	A	-1.9427
3	K	A	-2.3700
4	I	A	-1.1441
5	I	A	0.0000
6	E	A	-2.9731
7	E	A	-2.9927
8	F	A	-1.2993
9	I	A	0.0000
10	D	A	-2.6661
11	S	A	-1.5137
12	L	A	-0.8004
13	F	A	-0.8057
14	S	A	-0.5717
15	G	A	-0.2790
16	V	A	0.4168
17	V	A	0.5574
18	E	A	-1.7139
19	T	A	-1.6861
20	S	A	-2.2298
21	E	A	-2.7782
22	T	A	0.0000
23	K	A	-3.4031
24	Q	A	-2.9973
25	L	A	-1.6378
26	K	A	-2.4761
27	A	A	-1.6837
28	D	A	-1.9477
29	L	A	-1.3181
30	L	A	-1.6232
31	A	A	-1.8648
32	N	A	-2.6995
33	A	A	0.0000
34	E	A	-3.8500
35	D	A	-4.1089
36	R	A	-3.1643
37	Y	A	0.0000
38	E	A	-3.7421
39	D	A	-3.0766
40	L	A	0.0000
41	L	A	-1.9793
42	S	A	-1.7465
43	Q	A	-2.0852
44	G	A	-1.8737
45	K	A	-2.3499
46	S	A	-1.9413
47	E	A	-2.5392
48	N	A	-2.6440
49	E	A	-2.3954
50	A	A	0.0000
51	I	A	0.0000
52	G	A	-1.3998
53	T	A	-1.2970
54	I	A	0.0000
55	I	A	-0.1194
56	S	A	-0.8582
57	E	A	-1.7023
58	F	A	-0.6286
59	G	A	-1.0917
60	T	A	-1.0205
61	I	A	-1.3278
62	D	A	-3.0244
63	E	A	-3.2815
64	L	A	-1.8208
65	M	A	-1.9056
66	E	A	-3.0511
67	E	A	-2.4082
68	L	A	-0.2050

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	-0.98	1.2339
4.5	-1.1984	0.9796
5.0	-1.4812	0.5943
5.5	-1.7818	0.2672
6.0	-2.054	0.1044
6.5	-2.2618	0.0
7.0	-2.3912	0.0
7.5	-2.4581	0.0
8.0	-2.4892	0.0
8.5	-2.4975	0.0
9.0	-2.4824	0.0