Project name: 337

Chain sequence(s)	A: AAALAAAKAAVIAAVNAAKDDLIDLLNNNTAAAADLQAVTVEGMAIVKKLLDISAQIDALLDQLNEATSLDEVAAISAQIDALLDQQQALVEQLIALVQA
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]                                                (00:00:05)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:05)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:05)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:05)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f1e2b83ced30697/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:23)

• Minimal score value: -3.4723
• Maximal score value: 1.9243
• Average score: -0.8945
• Total score value: -89.4545

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	0.2963
2	A	A	0.1964
3	A	A	0.3800
4	L	A	0.2329
5	A	A	0.1307
6	A	A	0.1942
7	A	A	0.4214
8	K	A	-0.1211
9	A	A	0.1894
10	A	A	0.2810
11	V	A	0.2387
12	I	A	0.3479
13	A	A	0.0345
14	A	A	-0.4617
15	V	A	0.0000
16	N	A	-1.7654
17	A	A	-1.4322
18	A	A	-2.1976
19	K	A	-2.3386
20	D	A	-2.9513
21	D	A	-3.0665
22	L	A	0.0000
23	I	A	-0.5350
24	D	A	-2.6296
25	L	A	-1.7700
26	L	A	-1.2903
27	N	A	-2.1168
28	N	A	-2.2402
29	N	A	-2.0298
30	T	A	-0.7535
31	A	A	-0.6485
32	A	A	-0.1784
33	A	A	-0.2305
34	A	A	-0.5596
35	D	A	-1.2986
36	L	A	0.1373
37	Q	A	-0.4572
38	A	A	0.6658
39	V	A	1.9243
40	T	A	1.2871
41	V	A	1.4769
42	E	A	-0.4078
43	G	A	0.0000
44	M	A	0.4777
45	A	A	-0.3295
46	I	A	0.0000
47	V	A	-0.2076
48	K	A	-1.8599
49	K	A	-2.0265
50	L	A	-0.8154
51	L	A	-0.2421
52	D	A	-2.1925
53	I	A	0.0000
54	S	A	-1.1370
55	A	A	-1.1937
56	Q	A	-1.5994
57	I	A	0.0000
58	D	A	-2.6059
59	A	A	-1.7499
60	L	A	-1.8075
61	L	A	-2.0411
62	D	A	-3.4723
63	Q	A	-3.1193
64	L	A	0.0000
65	N	A	-2.9874
66	E	A	-3.3376
67	A	A	0.0000
68	T	A	-1.0692
69	S	A	-0.6961
70	L	A	-0.1622
71	D	A	-1.7748
72	E	A	-1.8828
73	V	A	0.0000
74	A	A	-0.6679
75	A	A	-0.6935
76	I	A	-0.7932
77	S	A	-0.7504
78	A	A	-0.9002
79	Q	A	-1.3610
80	I	A	0.0000
81	D	A	-2.4671
82	A	A	-1.7878
83	L	A	-1.6350
84	L	A	0.0000
85	D	A	-2.8330
86	Q	A	-2.0981
87	Q	A	-2.0427
88	Q	A	-2.2292
89	A	A	-1.7039
90	L	A	-1.4453
91	V	A	0.0000
92	E	A	-2.0490
93	Q	A	-1.5584
94	L	A	-0.5976
95	I	A	-0.6775
96	A	A	-0.5074
97	L	A	-0.0113
98	V	A	0.7519
99	Q	A	-0.5830
100	A	A	0.0635

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	0.4771	2.6104
4.5	0.3199	2.2229
5.0	0.1293	2.1153
5.5	-0.072	2.0469
6.0	-0.2642	2.047
6.5	-0.433	2.0531
7.0	-0.5748	2.0614
7.5	-0.6962	2.0708
8.0	-0.8028	2.0807
8.5	-0.8903	2.1026
9.0	-0.946	2.1251