Project name: 90fe08790c2d479

Chain sequence(s)	A: MAKGQSLQDPFLNALRRERVPVSIYLVNGIKLQGQIESFDQFVILLKNTVSQMVYKHAISTVVPSRPVSHHSNNAGGGTSSNYHHGSSPQNTSAQQDSEETE
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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/90fe08790c2d479/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:54)

• Minimal score value: -3.5044
• Maximal score value: 1.3733
• Average score: -0.9056
• Total score value: -92.3669

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	0.3500
2	A	A	-0.7712
3	K	A	-1.8456
4	G	A	-1.5999
5	Q	A	-1.9007
6	S	A	-1.3090
7	L	A	-0.3654
8	Q	A	-1.2474
9	D	A	-1.4384
10	P	A	-1.0155
11	F	A	-0.4573
12	L	A	0.0000
13	N	A	-2.1186
14	A	A	0.0000
15	L	A	0.0000
16	R	A	-3.1274
17	R	A	-3.4662
18	E	A	-2.6176
19	R	A	-3.5044
20	V	A	0.0000
21	P	A	-1.6226
22	V	A	0.0000
23	S	A	-0.2566
24	I	A	0.0000
25	Y	A	0.9086
26	L	A	1.1506
27	V	A	1.2720
28	N	A	-0.1118
29	G	A	0.2770
30	I	A	1.2445
31	K	A	-0.1524
32	L	A	-0.6027
33	Q	A	-1.6946
34	G	A	-1.8987
35	Q	A	-2.6847
36	I	A	0.0000
37	E	A	-2.6644
38	S	A	-1.3873
39	F	A	-0.6900
40	D	A	-1.5105
41	Q	A	-1.3771
42	F	A	0.7033
43	V	A	0.0000
44	I	A	0.0000
45	L	A	-0.1309
46	L	A	0.0000
47	K	A	-1.7779
48	N	A	-1.7162
49	T	A	-0.1031
50	V	A	1.0534
51	S	A	-0.1280
52	Q	A	0.1604
53	M	A	1.3465
54	V	A	0.0000
55	Y	A	1.3733
56	K	A	0.4589
57	H	A	-0.0578
58	A	A	0.5430
59	I	A	0.7733
60	S	A	0.4615
61	T	A	0.6799
62	V	A	0.7066
63	V	A	0.7968
64	P	A	-0.2292
65	S	A	-0.6983
66	R	A	-1.1484
67	P	A	-0.6897
68	V	A	-0.5503
69	S	A	-0.6893
70	H	A	-1.0646
71	H	A	-1.6432
72	S	A	-1.5377
73	N	A	-2.2095
74	N	A	-2.1836
75	A	A	-1.3691
76	G	A	-1.3654
77	G	A	-1.1612
78	G	A	-0.8958
79	T	A	-0.7452
80	S	A	-0.7258
81	S	A	-0.8031
82	N	A	-1.1771
83	Y	A	-0.1798
84	H	A	-1.3414
85	H	A	-1.5920
86	G	A	-1.2401
87	S	A	-1.1553
88	S	A	-1.1633
89	P	A	-1.3736
90	Q	A	-2.0573
91	N	A	-2.0141
92	T	A	-1.2652
93	S	A	-1.0428
94	A	A	-1.3120
95	Q	A	-2.2547
96	Q	A	-2.8961
97	D	A	-3.3780
98	S	A	-2.6997
99	E	A	-3.4598
100	E	A	-3.4265
101	T	A	-2.3006
102	E	A	-2.2358

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	-0.8943	2.6697
4.5	-0.942	2.564
5.0	-0.999	2.4668
5.5	-1.051	2.3878
6.0	-1.0858	2.3209
6.5	-1.1005	2.2493
7.0	-1.1007	2.1669
7.5	-1.0939	2.083
8.0	-1.0834	2.226
8.5	-1.0685	2.3721
9.0	-1.0478	2.5185