Project name: AB16-PrD

Chain sequence(s)	A: NTGGSRYPGQGSPGGNRYPPQGGGGWGQPHGGGWGQPHGGGWGQPHGGGWGQPHGGGWGQGGGTHSQ
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/271dda5485c985e/tmp/folded.pdb                (00:00:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:34)

• Minimal score value: -2.2085
• Maximal score value: 0.1342
• Average score: -1.2229
• Total score value: -81.9372

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	N	A	-1.5002
2	T	A	-1.0518
3	G	A	-1.3846
4	G	A	-1.2082
5	S	A	-1.0422
6	R	A	-1.6077
7	Y	A	-0.1753
8	P	A	-0.8271
9	G	A	-1.2971
10	Q	A	-1.6051
11	G	A	-1.4978
12	S	A	-1.1930
13	P	A	-1.2864
14	G	A	-1.6508
15	G	A	-1.8228
16	N	A	-2.2085
17	R	A	-2.1584
18	Y	A	-0.5048
19	P	A	-0.9243
20	P	A	-1.1519
21	Q	A	-1.6114
22	G	A	-1.6487
23	G	A	-1.3077
24	G	A	-1.0070
25	G	A	-0.7074
26	W	A	0.1079
27	G	A	-0.9791
28	Q	A	-1.6709
29	P	A	-1.5017
30	H	A	-2.0220
31	G	A	-1.3976
32	G	A	-1.0352
33	G	A	-0.7934
34	W	A	0.1128
35	G	A	-0.9799
36	Q	A	-1.6689
37	P	A	-1.5016
38	H	A	-2.0171
39	G	A	-1.3928
40	G	A	-1.0246
41	G	A	-0.7728
42	W	A	0.1212
43	G	A	-0.9585
44	Q	A	-1.6631
45	P	A	-1.4985
46	H	A	-2.0049
47	G	A	-1.3954
48	G	A	-1.0312
49	G	A	-0.7614
50	W	A	0.1342
51	G	A	-0.9584
52	Q	A	-1.6599
53	P	A	-1.4933
54	H	A	-1.9989
55	G	A	-1.4020
56	G	A	-1.0287
57	G	A	-0.7419
58	W	A	0.0970
59	G	A	-0.9263
60	Q	A	-1.6051
61	G	A	-1.4196
62	G	A	-1.5509
63	G	A	-1.4084
64	T	A	-1.2254
65	H	A	-1.6688
66	S	A	-1.3833
67	Q	A	-1.5886

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	-0.0967	3.5002
4.5	-0.0945	3.5002
5.0	-0.088	3.5002
5.5	-0.072	3.5002
6.0	-0.0423	3.5002
6.5	-0.0058	3.5002
7.0	0.0228	3.5002
7.5	0.0377	3.5002
8.0	0.0436	3.5002
8.5	0.0455	3.5002
9.0	0.0456	3.5002