Project name: 67r

Chain sequence(s)	A: GTFGERLKKLRKEKGLSLQALSEKTGLSRSYLSDLENNRTVADVPSMQKLAAALGVSVDYLVGNTDDPSL
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.         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/15b7fbb038b450c/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:59)

• Minimal score value: -4.0874
• Maximal score value: 1.0117
• Average score: -1.3748
• Total score value: -96.2366

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	-0.9182
2	T	A	-0.8908
3	F	A	-0.4814
4	G	A	0.0000
5	E	A	-2.1333
6	R	A	-1.6829
7	L	A	0.0000
8	K	A	-2.6661
9	K	A	-3.5980
10	L	A	-2.8010
11	R	A	-3.0071
12	K	A	-4.0344
13	E	A	-4.0874
14	K	A	-3.6057
15	G	A	-2.6199
16	L	A	-1.8796
17	S	A	-1.4662
18	L	A	-1.5701
19	Q	A	-2.2341
20	A	A	-1.8457
21	L	A	0.0000
22	S	A	-2.4545
23	E	A	-3.2821
24	K	A	-2.9045
25	T	A	0.0000
26	G	A	-1.8186
27	L	A	-1.3570
28	S	A	-1.5683
29	R	A	-2.6074
30	S	A	-1.3535
31	Y	A	-0.8989
32	L	A	0.0000
33	S	A	-1.9019
34	D	A	-2.3720
35	L	A	0.0000
36	E	A	0.0000
37	N	A	-2.8354
38	N	A	-2.4755
39	R	A	-2.6895
40	T	A	-0.9671
41	V	A	0.9447
42	A	A	0.2207
43	D	A	-0.6745
44	V	A	0.6610
45	P	A	-0.5360
46	S	A	0.0000
47	M	A	-0.4329
48	Q	A	-1.4487
49	K	A	-1.5493
50	L	A	0.0000
51	A	A	0.0000
52	A	A	-0.5356
53	A	A	-1.2908
54	L	A	0.0000
55	G	A	-0.2856
56	V	A	0.0000
57	S	A	-0.4863
58	V	A	-0.2562
59	D	A	-2.0420
60	Y	A	-1.5550
61	L	A	0.0000
62	V	A	-0.4210
63	G	A	-1.7091
64	N	A	-2.3321
65	T	A	-2.4693
66	D	A	-3.2143
67	D	A	-2.9536
68	P	A	-1.4208
69	S	A	-0.4535
70	L	A	1.0117

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	-1.3253	1.9328
4.5	-1.4306	1.7382
5.0	-1.5558	1.5909
5.5	-1.683	1.4869
6.0	-1.7894	1.382
6.5	-1.855	1.2771
7.0	-1.8769	1.1732
7.5	-1.8669	1.0723
8.0	-1.8359	0.9797
8.5	-1.7853	0.9595
9.0	-1.7129	0.9985