Project name: 1997df33536246a

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                                          (00:00:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1997df33536246a/tmp/folded.pdb                (00:00:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)

• Minimal score value: -2.6408
• Maximal score value: 3.439
• Average score: 0.0507
• Total score value: 4.2555

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	-1.5648
2	E	A	-2.5391
3	T	A	-2.2500
4	D	A	-2.6408
5	P	A	-1.7379
6	N	A	-1.6661
7	T	A	-1.1799
8	Q	A	-1.4766
9	L	A	0.0492
10	L	A	0.3292
11	N	A	-1.6459
12	D	A	-1.9917
13	L	A	-0.1747
14	G	A	-0.7492
15	N	A	-1.4565
16	N	A	-1.2166
17	M	A	0.1421
18	A	A	0.3083
19	W	A	1.0183
20	G	A	0.4463
21	A	A	0.6194
22	A	A	1.0033
23	L	A	1.5292
24	G	A	0.4987
25	A	A	0.1740
26	P	A	-0.3014
27	G	A	-0.3553
28	G	A	-0.1882
29	L	A	1.1273
30	G	A	0.3285
31	S	A	0.1803
32	A	A	0.5884
33	A	A	0.7333
34	L	A	1.3022
35	G	A	0.2462
36	A	A	0.2793
37	A	A	0.5221
38	G	A	0.1839
39	G	A	0.0224
40	A	A	0.5818
41	L	A	1.0942
42	Q	A	-0.3619
43	T	A	0.2489
44	V	A	1.9088
45	G	A	0.7227
46	Q	A	-0.3992
47	G	A	0.1607
48	L	A	1.4446
49	I	A	1.1490
50	D	A	-1.3512
51	H	A	-0.8298
52	G	A	-0.2378
53	P	A	0.4386
54	V	A	1.3843
55	N	A	0.5255
56	V	A	2.0512
57	P	A	1.6169
58	I	A	2.7910
59	P	A	2.5026
60	V	A	3.4336
61	L	A	3.4390
62	I	A	2.9401
63	G	A	1.2930
64	P	A	0.3175
65	S	A	0.0266
66	W	A	0.0783
67	N	A	-1.1164
68	G	A	-0.9930
69	S	A	-0.8037
70	G	A	-0.7414
71	S	A	-0.6321
72	G	A	-0.4298
73	Y	A	0.3008
74	N	A	-0.8633
75	S	A	-0.5530
76	A	A	-0.1953
77	T	A	-0.4141
78	S	A	-0.4622
79	S	A	-0.5926
80	S	A	-0.7050
81	G	A	-0.8669
82	S	A	-0.8286
83	G	A	-0.8298
84	S	A	-0.4843

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	1.2848	5.6003
4.5	1.2416	5.6003
5.0	1.1902	5.6003
5.5	1.1359	5.6003
6.0	1.0839	5.6003
6.5	1.0377	5.6003
7.0	0.9961	5.6003
7.5	0.9551	5.6003
8.0	0.914	5.6003
8.5	0.8764	5.6003
9.0	0.8465	5.6003