Project name: ed32394909683d7

Chain sequence(s)	A: MGQEQDTPWILSTGHISTQKREDGQQTPKLEHRNSTRLMGHCQKTMNQVVMPKQIVYWRRWLSLRNPILVFLKTRVLKRWRLFSKHE
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                                          (00:02:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ed32394909683d7/tmp/folded.pdb                (00:02:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:30)

• Minimal score value: -4.6332
• Maximal score value: 3.1882
• Average score: -0.7606
• Total score value: -66.1683

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	M	A	0.3263
2	G	A	-1.1455
3	Q	A	-2.6059
4	E	A	-3.4880
5	Q	A	-3.3938
6	D	A	-2.9772
7	T	A	-1.0559
8	P	A	0.4098
9	W	A	2.2032
10	I	A	3.1882
11	L	A	2.6449
12	S	A	0.9763
13	T	A	0.3184
14	G	A	-0.3084
15	H	A	-0.3671
16	I	A	1.1123
17	S	A	-0.2069
18	T	A	-1.0761
19	Q	A	-2.6095
20	K	A	-3.9512
21	R	A	-4.6332
22	E	A	-4.4750
23	D	A	-4.1590
24	G	A	-2.9208
25	Q	A	-2.9991
26	Q	A	-2.4000
27	T	A	-1.2049
28	P	A	-1.3487
29	K	A	-1.9513
30	L	A	-0.9267
31	E	A	-2.7856
32	H	A	-2.9805
33	R	A	-3.3464
34	N	A	-2.8559
35	S	A	-1.7074
36	T	A	-1.7550
37	R	A	-2.2337
38	L	A	-0.1283
39	M	A	0.2769
40	G	A	-1.0372
41	H	A	-1.3136
42	C	A	-0.5018
43	Q	A	-1.7103
44	K	A	-2.3660
45	T	A	-1.0280
46	M	A	-0.0851
47	N	A	-1.3123
48	Q	A	-0.9803
49	V	A	0.9381
50	V	A	0.6402
51	M	A	0.4570
52	P	A	0.2508
53	K	A	-0.5203
54	Q	A	-0.3485
55	I	A	0.5163
56	V	A	0.5357
57	Y	A	0.8557
58	W	A	0.9833
59	R	A	-0.9950
60	R	A	-0.8385
61	W	A	0.7763
62	L	A	0.1705
63	S	A	-0.3953
64	L	A	0.6502
65	R	A	-0.1511
66	N	A	0.0615
67	P	A	0.9652
68	I	A	1.7773
69	L	A	1.3338
70	V	A	2.1401
71	F	A	2.5728
72	L	A	1.5284
73	K	A	0.0077
74	T	A	0.1944
75	R	A	-1.1416
76	V	A	0.3585
77	L	A	0.2843
78	K	A	-1.8242
79	R	A	-1.5193
80	W	A	0.2482
81	R	A	-1.4654
82	L	A	-0.4976
83	F	A	0.2555
84	S	A	-1.3204
85	K	A	-2.2197
86	H	A	-2.1624
87	E	A	-2.3955

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	-0.9832	6.1384
4.5	-1.031	6.091
5.0	-1.0799	6.0382
5.5	-1.1064	5.9834
6.0	-1.091	5.928
6.5	-1.03	5.8725
7.0	-0.9368	5.8172
7.5	-0.8294	5.7629
8.0	-0.7173	5.7115
8.5	-0.6023	5.7003
9.0	-0.4838	5.7003