Project name: 36t

Chain sequence(s)	A: GPATDALNSILGQLQSIQSTLLTLLEDPTLSDDIQSSVITLLELTNLEIDHVQKLLLIDNEDTLAISLPYEQNILSLLQSSLADIQAGTPLATSPLPASI
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5cb35996acc1d61/tmp/folded.pdb                (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:15)

• Minimal score value: -2.8597
• Maximal score value: 2.1822
• Average score: -0.6019
• Total score value: -60.1905

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	G	A	-1.8181
2	P	A	-1.5006
3	A	A	0.0000
4	T	A	-1.8453
5	D	A	-2.4468
6	A	A	-1.5131
7	L	A	0.0000
8	N	A	-1.8907
9	S	A	-1.4451
10	I	A	0.0000
11	L	A	-1.3178
12	G	A	-1.2051
13	Q	A	-1.2560
14	L	A	0.0000
15	Q	A	-1.4637
16	S	A	-0.8944
17	I	A	0.0000
18	Q	A	-0.8054
19	S	A	-0.2747
20	T	A	0.0396
21	L	A	0.0000
22	L	A	0.5421
23	T	A	-0.2967
24	L	A	-0.4048
25	L	A	-0.3286
26	E	A	-1.9007
27	D	A	-1.6036
28	P	A	-1.0903
29	T	A	-0.7904
30	L	A	-1.1895
31	S	A	-1.8076
32	D	A	-2.8597
33	D	A	-2.7056
34	I	A	-1.6978
35	Q	A	-1.6288
36	S	A	-0.9832
37	S	A	0.0000
38	V	A	0.0000
39	I	A	0.4974
40	T	A	-0.0414
41	L	A	0.0000
42	L	A	-0.1743
43	E	A	-1.2666
44	L	A	-0.0574
45	T	A	0.0000
46	N	A	-1.2697
47	L	A	0.0744
48	E	A	-0.8054
49	I	A	-1.2364
50	D	A	-2.1115
51	H	A	-2.0139
52	V	A	0.0000
53	Q	A	-1.5752
54	K	A	-1.7582
55	L	A	-0.4761
56	L	A	-0.5545
57	L	A	1.1439
58	I	A	1.1100
59	D	A	-1.3411
60	N	A	-1.9230
61	E	A	-2.3654
62	D	A	-2.2796
63	T	A	-0.5965
64	L	A	0.0000
65	A	A	0.1085
66	I	A	1.6930
67	S	A	1.0689
68	L	A	0.6938
69	P	A	0.2501
70	Y	A	0.8541
71	E	A	0.0000
72	Q	A	-1.0121
73	N	A	-1.0125
74	I	A	-0.0577
75	L	A	-0.3425
76	S	A	-0.3741
77	L	A	0.3598
78	L	A	0.0000
79	Q	A	-0.8610
80	S	A	-0.7049
81	S	A	-0.6420
82	L	A	0.0000
83	A	A	-1.3042
84	D	A	-2.0000
85	I	A	0.0000
86	Q	A	-1.7621
87	A	A	-1.2589
88	G	A	-1.3357
89	T	A	-1.1105
90	P	A	-1.1611
91	L	A	-0.1045
92	A	A	0.1946
93	T	A	0.1059
94	S	A	-0.0112
95	P	A	0.3260
96	L	A	1.6524
97	P	A	0.9760
98	A	A	0.8557
99	S	A	0.9464
100	I	A	2.1822

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	0.422	3.9581
4.5	0.3224	3.9581
5.0	0.1998	3.9581
5.5	0.0707	3.9581
6.0	-0.0548	3.9581
6.5	-0.1727	3.9581
7.0	-0.2802	3.9581
7.5	-0.3773	3.9581
8.0	-0.4656	3.9581
8.5	-0.5424	3.9581
9.0	-0.6006	3.9581