Project name: 17t

Chain sequence(s)	A: GAAASEKELGDLASEYLTLINCPVEKRQALINDLISYAIENNSIEEEIAFLKEMIAKTKKLNAMEQELDA
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d793336486750d3/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)

• Minimal score value: -3.1155
• Maximal score value: 0.5338
• Average score: -1.3925
• Total score value: -97.4749

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	G	A	-0.5173
2	A	A	-0.7397
3	A	A	-0.9353
4	A	A	-1.2511
5	S	A	-2.0077
6	E	A	-2.2809
7	K	A	-3.1016
8	E	A	-3.0932
9	L	A	0.0000
10	G	A	-2.4756
11	D	A	-3.0996
12	L	A	-1.9936
13	A	A	0.0000
14	S	A	-1.5281
15	E	A	-1.7475
16	Y	A	-0.8966
17	L	A	-0.0405
18	T	A	-0.0732
19	L	A	0.0507
20	I	A	0.5338
21	N	A	-0.4044
22	C	A	0.0000
23	P	A	-0.4748
24	V	A	-0.1071
25	E	A	-1.8736
26	K	A	-1.9247
27	R	A	-1.7410
28	Q	A	-2.0260
29	A	A	-1.6213
30	L	A	-1.0377
31	I	A	0.0000
32	N	A	-1.5453
33	D	A	-1.2135
34	L	A	-0.1452
35	I	A	-0.5592
36	S	A	-0.4046
37	Y	A	0.1373
38	A	A	0.0000
39	I	A	-0.3022
40	E	A	-1.7133
41	N	A	-1.9807
42	N	A	-2.3167
43	S	A	-2.0040
44	I	A	-1.7407
45	E	A	-2.8179
46	E	A	-2.7735
47	E	A	-1.5087
48	I	A	0.0000
49	A	A	-1.3776
50	F	A	-0.5087
51	L	A	0.0000
52	K	A	-2.2720
53	E	A	-2.2125
54	M	A	-1.3460
55	I	A	0.0000
56	A	A	-2.2900
57	K	A	-2.7432
58	T	A	-1.5253
59	K	A	-2.2525
60	K	A	-2.6444
61	L	A	-1.3203
62	N	A	-2.0237
63	A	A	-2.2237
64	M	A	-1.6792
65	E	A	-2.9685
66	Q	A	-3.1155
67	E	A	-2.5895
68	L	A	-1.1720
69	D	A	-2.4185
70	A	A	-1.4960

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	-0.6261	1.6005
4.5	-0.787	1.4956
5.0	-1.0022	1.4612
5.5	-1.2273	1.4362
6.0	-1.4133	1.4279
6.5	-1.5242	1.4387
7.0	-1.5513	1.4666
7.5	-1.515	1.5045
8.0	-1.4441	1.5465
8.5	-1.3568	1.5892
9.0	-1.2595	1.6303