Project name: 1177

Chain sequence(s)	A: ACCSGGSCLTCSGACTGCGSCTGCTTCTGSTDCANATTCTGSSSCTSASTCTGSSNCTGATACTGSTGCPGS
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]                                                (00:00:06)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:06)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:06)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:06)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:06)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/54f337e2de63b5c/tmp/folded.pdb                (00:00:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:43)

• Minimal score value: -1.6599
• Maximal score value: 1.1404
• Average score: -0.432
• Total score value: -31.1019

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	A	A	0.2789
2	C	A	0.4847
3	C	A	0.2139
4	S	A	-0.4677
5	G	A	-0.8950
6	G	A	-0.6941
7	S	A	-0.3336
8	C	A	0.0000
9	L	A	1.1404
10	T	A	0.5695
11	C	A	0.4334
12	S	A	-0.1636
13	G	A	-0.1027
14	A	A	0.0535
15	C	A	0.0000
16	T	A	-0.5063
17	G	A	-0.9724
18	C	A	0.0000
19	G	A	-0.7991
20	S	A	-0.4646
21	C	A	0.0000
22	T	A	-0.4787
23	G	A	-0.2424
24	C	A	0.0000
25	T	A	-0.5040
26	T	A	-0.2966
27	C	A	0.0000
28	T	A	-0.5885
29	G	A	-0.9485
30	S	A	0.0000
31	T	A	-1.0633
32	D	A	-1.6493
33	C	A	0.0000
34	A	A	-1.3096
35	N	A	-1.6599
36	A	A	0.0000
37	T	A	-0.5677
38	T	A	-0.3216
39	C	A	0.0000
40	T	A	-0.5807
41	G	A	-0.9153
42	S	A	0.0000
43	S	A	-1.0760
44	S	A	-1.2880
45	C	A	0.0000
46	T	A	-1.1679
47	S	A	-1.0278
48	A	A	0.0000
49	S	A	-0.4859
50	T	A	-0.1650
51	C	A	0.0000
52	T	A	-0.4669
53	G	A	-0.8500
54	S	A	0.0000
55	S	A	-0.9724
56	N	A	-1.6060
57	C	A	0.0000
58	T	A	-0.9525
59	G	A	-0.8927
60	A	A	0.0000
61	T	A	-0.2492
62	A	A	-0.0017
63	C	A	-0.0628
64	T	A	-0.2825
65	G	A	-0.6847
66	S	A	-0.7549
67	T	A	-0.7813
68	G	A	-1.0556
69	C	A	-0.8276
70	P	A	-0.8145
71	G	A	-0.7387
72	S	A	-0.5464

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	0.0202	1.6719
4.5	0.0072	1.6719
5.0	-0.0081	1.6719
5.5	-0.0241	1.6719
6.0	-0.0405	1.6719
6.5	-0.0569	1.6719
7.0	-0.0733	1.6719
7.5	-0.0896	1.6719
8.0	-0.1052	1.6719
8.5	-0.1192	1.6719
9.0	-0.1299	1.6719