Project name: c04a127aa5ce90f

Chain sequence(s)	A: ATFEERQNRALLPSAKTTLANSYVELVVCGMPPEPWGDIVIALTALSDLQEPAEINHRKMVADDGMKNHAKNGPYRLKEFLDCAVRLLTFRKMSNTKERK
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                                          (00:03:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c04a127aa5ce90f/tmp/folded.pdb                (00:03:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:27)

• Minimal score value: -4.4615
• Maximal score value: 2.2133
• Average score: -1.2741
• Total score value: -127.4142

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	-0.5427
2	T	A	-0.5666
3	F	A	0.0729
4	E	A	-2.2342
5	E	A	-2.5289
6	R	A	-2.9853
7	Q	A	-2.4405
8	N	A	-2.5998
9	R	A	-2.9738
10	A	A	-1.6202
11	L	A	0.0000
12	L	A	0.4112
13	P	A	-0.2322
14	S	A	-0.1093
15	A	A	0.0000
16	K	A	-0.9052
17	T	A	-0.6745
18	T	A	-0.5594
19	L	A	-0.3927
20	A	A	-0.3699
21	N	A	-0.7685
22	S	A	-0.0737
23	Y	A	0.9659
24	V	A	1.5739
25	E	A	0.0473
26	L	A	0.0000
27	V	A	1.8820
28	V	A	2.2133
29	C	A	1.5344
30	G	A	0.7858
31	M	A	0.5525
32	P	A	-0.3930
33	P	A	-0.8702
34	E	A	-2.2657
35	P	A	-1.5914
36	W	A	-0.9413
37	G	A	-1.2498
38	D	A	-1.9358
39	I	A	-0.4601
40	V	A	0.0305
41	I	A	-0.1634
42	A	A	-0.2061
43	L	A	0.0000
44	T	A	0.0000
45	A	A	-0.5104
46	L	A	-1.3777
47	S	A	-0.9809
48	D	A	-1.8376
49	L	A	-1.9170
50	Q	A	-2.4358
51	E	A	-2.8115
52	P	A	-2.0408
53	A	A	-2.2655
54	E	A	-3.2202
55	I	A	-2.4209
56	N	A	-2.6607
57	H	A	-2.3348
58	R	A	-1.9091
59	K	A	-2.3576
60	M	A	-1.3508
61	V	A	-0.2363
62	A	A	-1.5496
63	D	A	-2.4609
64	D	A	-2.5324
65	G	A	-1.8496
66	M	A	-2.4861
67	K	A	-3.6382
68	N	A	-3.6414
69	H	A	-3.2879
70	A	A	-3.1063
71	K	A	-3.2854
72	N	A	-2.7674
73	G	A	-1.5090
74	P	A	-1.4081
75	Y	A	-0.5339
76	R	A	-2.0285
77	L	A	-2.0482
78	K	A	-2.5836
79	E	A	-2.8207
80	F	A	-1.3052
81	L	A	-0.8267
82	D	A	-1.7436
83	C	A	-0.6877
84	A	A	0.3757
85	V	A	1.2575
86	R	A	-0.5228
87	L	A	0.4987
88	L	A	0.8035
89	T	A	0.5529
90	F	A	1.2326
91	R	A	-0.6353
92	K	A	-1.6870
93	M	A	-0.6729
94	S	A	-1.8002
95	N	A	-3.3452
96	T	A	-3.1307
97	K	A	-4.2384
98	E	A	-4.4615
99	R	A	-4.4226
100	K	A	-3.8660

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	-0.9763	3.2613
4.5	-1.1015	3.1946
5.0	-1.2568	3.0852
5.5	-1.4112	2.9491
6.0	-1.5331	2.8084
6.5	-1.5979	2.6851
7.0	-1.6004	2.5997
7.5	-1.5587	2.5562
8.0	-1.4931	2.7022
8.5	-1.4122	2.8569
9.0	-1.3147	3.0118