Project name: 10f1c907af8a4ee

Chain sequence(s)	A: GETDPNTQLLNDLGNNMAWGAALGAPGGLGSAALGAAGGALQTVGQGLIDHGPVNVPIPVLIGPSWNGSGSGYNSATSSSGSGS
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                                          (00:00:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/10f1c907af8a4ee/tmp/folded.pdb                (00:00:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)

• Minimal score value: -2.6894
• Maximal score value: 3.5134
• Average score: 0.0749
• Total score value: 6.2923

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	-1.5782
2	E	A	-2.6894
3	T	A	-2.3261
4	D	A	-2.5982
5	P	A	-1.7784
6	N	A	-1.6582
7	T	A	-1.4390
8	Q	A	-1.7326
9	L	A	0.1096
10	L	A	0.2040
11	N	A	-1.6822
12	D	A	-2.0257
13	L	A	-0.1102
14	G	A	-0.7509
15	N	A	-1.6894
16	N	A	-1.3232
17	M	A	0.2577
18	A	A	0.2566
19	W	A	0.9902
20	G	A	0.4944
21	A	A	0.6032
22	A	A	1.0678
23	L	A	1.6477
24	G	A	0.6567
25	A	A	0.3585
26	P	A	-0.2614
27	G	A	-0.3104
28	G	A	0.0933
29	L	A	1.3100
30	G	A	0.5933
31	S	A	0.6020
32	A	A	0.7537
33	A	A	0.8781
34	L	A	1.4261
35	G	A	0.3341
36	A	A	0.3131
37	A	A	0.5759
38	G	A	0.4062
39	G	A	0.1233
40	A	A	0.6349
41	L	A	1.1537
42	Q	A	-0.2937
43	T	A	0.2834
44	V	A	1.9228
45	G	A	0.7322
46	Q	A	-0.3400
47	G	A	0.2665
48	L	A	1.5177
49	I	A	1.1702
50	D	A	-1.3236
51	H	A	-0.8714
52	G	A	-0.3451
53	P	A	0.4286
54	V	A	1.4123
55	N	A	0.5476
56	V	A	2.0548
57	P	A	1.6361
58	I	A	2.8313
59	P	A	2.5518
60	V	A	3.5134
61	L	A	3.4587
62	I	A	3.0032
63	G	A	1.4258
64	P	A	0.3749
65	S	A	0.2438
66	W	A	0.0452
67	N	A	-1.1625
68	G	A	-0.9701
69	S	A	-0.8381
70	G	A	-0.9761
71	S	A	-0.7569
72	G	A	-0.4920
73	Y	A	0.2434
74	N	A	-0.9579
75	S	A	-0.6398
76	A	A	-0.3665
77	T	A	-0.4461
78	S	A	-0.4093
79	S	A	-0.5322
80	S	A	-0.6544
81	G	A	-0.8324
82	S	A	-0.7849
83	G	A	-0.7858
84	S	A	-0.4832

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	1.3245	5.6455
4.5	1.2778	5.6455
5.0	1.2225	5.6455
5.5	1.1647	5.6455
6.0	1.1092	5.6455
6.5	1.0595	5.6455
7.0	1.015	5.6455
7.5	0.9716	5.6455
8.0	0.9286	5.6455
8.5	0.8895	5.6455
9.0	0.8594	5.6455