Project name: 237

Chain sequence(s)	A: AASVALAAQILAELEATPEEIAAHGVVSASGAVSLNEKVLAAFKSLVEDHKMEPAAAAAALQAVQAQVLA
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 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                                          (00:00:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4d5d0f47f0d627e/tmp/folded.pdb                (00:00:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:14)

• Minimal score value: -3.9968
• Maximal score value: 3.0337
• Average score: -0.5377
• Total score value: -37.6401

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	0.3173
2	A	A	0.3341
3	S	A	0.2189
4	V	A	0.3911
5	A	A	0.1841
6	L	A	0.0397
7	A	A	0.0000
8	A	A	-0.4755
9	Q	A	-1.5658
10	I	A	0.0000
11	L	A	0.0000
12	A	A	-1.8422
13	E	A	-2.4890
14	L	A	-1.6671
15	E	A	-2.5333
16	A	A	-2.0148
17	T	A	-1.3722
18	P	A	-1.2397
19	E	A	-1.9468
20	E	A	-1.9601
21	I	A	0.0000
22	A	A	-0.4098
23	A	A	0.3700
24	H	A	0.2784
25	G	A	1.4591
26	V	A	2.9021
27	V	A	3.0337
28	S	A	1.2703
29	A	A	0.4942
30	S	A	0.0620
31	G	A	0.5302
32	A	A	1.3939
33	V	A	2.7998
34	S	A	1.7414
35	L	A	1.3354
36	N	A	-0.6775
37	E	A	-1.8806
38	K	A	-1.8071
39	V	A	0.0000
40	L	A	-0.4248
41	A	A	-0.9302
42	A	A	0.0000
43	F	A	-1.0589
44	K	A	-2.5413
45	S	A	-2.2243
46	L	A	0.0000
47	V	A	-2.9630
48	E	A	-3.9968
49	D	A	-3.6809
50	H	A	-3.0906
51	K	A	-3.6455
52	M	A	-2.5135
53	E	A	-2.4971
54	P	A	-1.5696
55	A	A	-0.5380
56	A	A	-0.5957
57	A	A	0.0000
58	A	A	-0.3037
59	A	A	-0.2556
60	A	A	0.0000
61	L	A	0.0000
62	Q	A	-1.1706
63	A	A	-0.4175
64	V	A	0.0000
65	Q	A	0.0000
66	A	A	-0.0848
67	Q	A	-0.5532
68	V	A	0.3071
69	L	A	1.2494
70	A	A	0.5848

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	0.0691	2.582
4.5	-0.018	2.5865
5.0	-0.1407	2.5892
5.5	-0.2772	2.5904
6.0	-0.4003	2.5908
6.5	-0.4856	2.5909
7.0	-0.522	2.591
7.5	-0.5162	2.591
8.0	-0.485	2.591
8.5	-0.4416	2.591
9.0	-0.3915	2.591