Project name: 33e

Chain sequence(s)	A: AYTLTNQKLNIIKKLIDIENNEDNTDIQLKITQIELNLITNSVNDDNLNKIDNLVDELENENDNDNKINILNNIDNLISS
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)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:02:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2b4daae13bd2c07/tmp/folded.pdb                (00:02:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:58)

• Minimal score value: -4.5981
• Maximal score value: 1.6092
• Average score: -1.5902
• Total score value: -127.2198

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	0.7133
2	Y	A	1.3821
3	T	A	0.8725
4	L	A	0.7193
5	T	A	-0.2765
6	N	A	-1.4631
7	Q	A	-1.8469
8	K	A	0.0000
9	L	A	-0.8989
10	N	A	-2.3063
11	I	A	0.0000
12	I	A	0.0000
13	K	A	-2.8093
14	K	A	-3.3285
15	L	A	0.0000
16	I	A	-2.0864
17	D	A	-3.3924
18	I	A	0.0000
19	E	A	-2.4603
20	N	A	-3.0165
21	N	A	-3.0006
22	E	A	-3.1303
23	D	A	-3.1547
24	N	A	-2.3234
25	T	A	-1.5198
26	D	A	-1.9680
27	I	A	0.0000
28	Q	A	-1.2977
29	L	A	0.0574
30	K	A	-0.7562
31	I	A	0.0000
32	T	A	-0.2787
33	Q	A	-0.7674
34	I	A	0.0000
35	E	A	-0.1091
36	L	A	0.9852
37	N	A	0.1240
38	L	A	0.0000
39	I	A	1.6092
40	T	A	0.6160
41	N	A	-0.1630
42	S	A	-0.6523
43	V	A	-1.3006
44	N	A	-2.9148
45	D	A	-3.8889
46	D	A	-3.9799
47	N	A	-3.3169
48	L	A	0.0000
49	N	A	-4.0089
50	K	A	-3.8821
51	I	A	0.0000
52	D	A	-3.8697
53	N	A	-3.6773
54	L	A	-3.0452
55	V	A	0.0000
56	D	A	-4.5981
57	E	A	-4.1680
58	L	A	0.0000
59	E	A	-4.3137
60	N	A	-3.7611
61	E	A	-3.7458
62	N	A	-3.3875
63	D	A	-3.5071
64	N	A	-3.8238
65	D	A	-3.5582
66	N	A	-3.2787
67	K	A	0.0000
68	I	A	-2.1986
69	N	A	-2.5112
70	I	A	-2.0333
71	L	A	0.0000
72	N	A	-2.0855
73	N	A	-2.4425
74	I	A	0.0000
75	D	A	-2.2141
76	N	A	-2.1312
77	L	A	-1.6859
78	I	A	0.0000
79	S	A	-1.0953
80	S	A	-0.8686

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.7092	2.4989
4.5	-0.8569	2.4765
5.0	-1.0402	2.4431
5.5	-1.2351	2.4041
6.0	-1.4209	2.3656
6.5	-1.5834	2.3338
7.0	-1.7185	2.3137
7.5	-1.8312	2.3043
8.0	-1.9278	2.3008
8.5	-2.0059	2.2996
9.0	-2.0537	2.2992