Project name: 777

Chain sequence(s)	A: PSFDEILSFITPRVTVKEDITVGEALAFLNSSQLSAILSQFNLSASDKITSLDDDTYLQLVAAAVLESLK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4189f1cedc33258/tmp/folded.pdb                (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)

• Minimal score value: -3.3283
• Maximal score value: 1.4448
• Average score: -0.6895
• Total score value: -48.2682

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	P	A	-0.5316
2	S	A	-0.9896
3	F	A	-0.5947
4	D	A	-2.0685
5	E	A	-1.9057
6	I	A	-0.1754
7	L	A	-0.0254
8	S	A	-0.2795
9	F	A	1.0487
10	I	A	0.7383
11	T	A	0.0135
12	P	A	-0.1711
13	R	A	-0.6855
14	V	A	0.9090
15	T	A	0.6357
16	V	A	1.2284
17	K	A	-0.9746
18	E	A	-2.4945
19	D	A	-2.6498
20	I	A	-1.9470
21	T	A	-1.7624
22	V	A	0.0000
23	G	A	-0.8915
24	E	A	-1.6339
25	A	A	-1.0005
26	L	A	0.0000
27	A	A	0.1033
28	F	A	1.4448
29	L	A	0.0000
30	N	A	-1.0189
31	S	A	-0.7556
32	S	A	-0.7954
33	Q	A	-0.7918
34	L	A	-0.4166
35	S	A	-0.7669
36	A	A	-0.6599
37	I	A	0.0000
38	L	A	-0.5666
39	S	A	-1.0651
40	Q	A	-1.4041
41	F	A	-0.8211
42	N	A	-1.3948
43	L	A	-0.7620
44	S	A	-0.6233
45	A	A	-0.7363
46	S	A	-0.9314
47	D	A	-1.2724
48	K	A	-2.2090
49	I	A	0.0000
50	T	A	-1.8103
51	S	A	-1.4834
52	L	A	0.0000
53	D	A	-3.1918
54	D	A	-3.3283
55	D	A	-3.2257
56	T	A	-1.9178
57	Y	A	-1.4018
58	L	A	-0.9516
59	Q	A	-0.8599
60	L	A	0.0000
61	V	A	0.5579
62	A	A	0.0000
63	A	A	0.0497
64	A	A	0.0000
65	V	A	1.0121
66	L	A	0.2018
67	E	A	-0.2018
68	S	A	0.2871
69	L	A	0.6870
70	K	A	-1.0407

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	-0.0873	4.1253
4.5	-0.2327	4.0796
5.0	-0.4047	4.0204
5.5	-0.5832	3.9577
6.0	-0.7492	3.9011
6.5	-0.8869	3.8602
7.0	-0.9922	3.8383
7.5	-1.0728	3.8293
8.0	-1.1349	3.8262
8.5	-1.176	3.8252
9.0	-1.1903	3.8248