Project name: 5608eed2bcc6b89

Chain sequence(s)	A: HMYLSPMAAKILSVLAIEGRTHGLTFEDLIERLKVSKSALSTNIHLLLDKELIYYETKEGKRRKYFK
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.         (00:00:04)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5608eed2bcc6b89/tmp/folded.pdb                (00:03:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:38)

• Minimal score value: -4.2211
• Maximal score value: 1.642
• Average score: -1.1213
• Total score value: -75.1239

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	-0.1059
2	M	A	1.1470
3	Y	A	1.6420
4	L	A	0.9240
5	S	A	0.2809
6	P	A	-0.3361
7	M	A	-0.3906
8	A	A	0.0000
9	A	A	-0.4100
10	K	A	-1.3110
11	I	A	0.0000
12	L	A	0.0471
13	S	A	-0.0401
14	V	A	0.0000
15	L	A	0.0000
16	A	A	-0.0183
17	I	A	1.1094
18	E	A	-0.5526
19	G	A	0.0000
20	R	A	-1.9793
21	T	A	-1.4020
22	H	A	-1.9272
23	G	A	0.0000
24	L	A	-1.3924
25	T	A	0.0000
26	F	A	-1.3223
27	E	A	-2.1925
28	D	A	-2.3890
29	L	A	0.0000
30	I	A	-2.4368
31	E	A	-3.5399
32	R	A	-3.3880
33	L	A	0.0000
34	K	A	-2.8939
35	V	A	-1.5429
36	S	A	-1.4390
37	K	A	-2.0299
38	S	A	-1.1078
39	A	A	-0.6098
40	L	A	0.0000
41	S	A	-0.7816
42	T	A	-0.6292
43	N	A	-0.5555
44	I	A	0.0000
45	H	A	-1.4616
46	L	A	-0.9812
47	L	A	0.0000
48	L	A	-1.2500
49	D	A	-2.6413
50	K	A	-2.3274
51	E	A	-2.3646
52	L	A	-0.6894
53	I	A	0.0000
54	Y	A	0.1397
55	Y	A	-0.0267
56	E	A	-1.9654
57	T	A	-2.9516
58	K	A	-3.4765
59	E	A	-3.5805
60	G	A	-2.9584
61	K	A	-4.2211
62	R	A	-4.0808
63	R	A	-3.7793
64	K	A	-2.4958
65	Y	A	-1.6579
66	F	A	0.0000
67	K	A	-0.7809

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	-1.6968	1.6383
4.5	-1.7728	1.6443
5.0	-1.8632	1.6611
5.5	-1.9383	1.7
6.0	-1.9718	1.7637
6.5	-1.9539	1.8307
7.0	-1.8921	1.8755
7.5	-1.8027	1.8961
8.0	-1.6993	1.9174
8.5	-1.5884	2.0207
9.0	-1.4721	2.1209