Project name: bb8087de75a3d31

Chain sequence(s)	A: DAEQKTDTSWGELKFYRIYVESHPGLEMNAARFIVEVRLGGQSRVKYNTILREVRDSATGTKKDVRQRSEVEGAYVPAEVRLAVCAVGNSWVTELADQLF
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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bb8087de75a3d31/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:18)

• Minimal score value: -4.0972
• Maximal score value: 1.0042
• Average score: -1.3204
• Total score value: -132.0423

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	D	A	-2.5707
2	A	A	-2.2118
3	E	A	-3.3336
4	Q	A	-2.9251
5	K	A	-3.5306
6	T	A	-2.5959
7	D	A	-2.7991
8	T	A	-1.3948
9	S	A	-0.6101
10	W	A	0.0253
11	G	A	-1.5118
12	E	A	-3.2172
13	L	A	0.0000
14	K	A	-3.2465
15	F	A	0.0000
16	Y	A	-2.2835
17	R	A	-2.0018
18	I	A	-0.0268
19	Y	A	0.6104
20	V	A	0.8789
21	E	A	-0.5389
22	S	A	-0.9751
23	H	A	-1.4924
24	P	A	-1.1477
25	G	A	-1.1438
26	L	A	-1.3780
27	E	A	-1.7817
28	M	A	-0.2307
29	N	A	-0.8416
30	A	A	-1.2579
31	A	A	0.0000
32	R	A	-0.6331
33	F	A	0.0000
34	I	A	0.0000
35	V	A	0.0000
36	E	A	-1.7695
37	V	A	0.0000
38	R	A	-3.0798
39	L	A	0.0000
40	G	A	-1.9069
41	G	A	-2.1619
42	Q	A	-2.2597
43	S	A	-1.9794
44	R	A	-3.1766
45	V	A	0.0000
46	K	A	-2.0824
47	Y	A	0.0000
48	N	A	-1.2312
49	T	A	0.0000
50	I	A	-1.4443
51	L	A	0.0000
52	R	A	-2.4693
53	E	A	-2.5555
54	V	A	-2.8446
55	R	A	-3.6090
56	D	A	-2.4908
57	S	A	-1.2547
58	A	A	-0.5080
59	T	A	-1.0333
60	G	A	-1.5702
61	T	A	-2.2174
62	K	A	-3.5541
63	K	A	-4.0972
64	D	A	-3.7442
65	V	A	-3.0825
66	R	A	-3.5387
67	Q	A	-3.5339
68	R	A	-3.2976
69	S	A	-2.3057
70	E	A	-2.3323
71	V	A	-1.4119
72	E	A	-2.4652
73	G	A	-1.2178
74	A	A	0.2662
75	Y	A	1.0042
76	V	A	0.0000
77	P	A	-0.0177
78	A	A	-0.4183
79	E	A	-1.0990
80	V	A	0.0000
81	R	A	-0.5890
82	L	A	0.7870
83	A	A	-0.0398
84	V	A	0.0000
85	C	A	0.1262
86	A	A	0.3722
87	V	A	-0.0035
88	G	A	0.0000
89	N	A	-1.0282
90	S	A	-0.6457
91	W	A	-0.7570
92	V	A	0.0000
93	T	A	-1.6432
94	E	A	-2.5196
95	L	A	-1.2995
96	A	A	0.0000
97	D	A	-2.3363
98	Q	A	-1.7054
99	L	A	0.0294
100	F	A	-0.1341

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	-1.2936	2.6983
4.5	-1.4043	2.522
5.0	-1.5438	2.3109
5.5	-1.6888	2.0902
6.0	-1.8139	1.8829
6.5	-1.9004	1.7109
7.0	-1.9458	1.5825
7.5	-1.9618	1.486
8.0	-1.9608	1.4098
8.5	-1.9485	1.3538
9.0	-1.9253	1.3364