Project name: 8d1d7b1c08323e

Chain sequence(s)	A: MAKGQSLQDPFVNALRRERVPVSIYLVNGIKLQGQIESFDQFVILLKNTVSQMVYKHAISTVVPSRPVSHHSNNAGGGASNNYHHGSNAQGSTAQQDSEETE
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8d1d7b1c08323e/tmp/folded.pdb                 (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:52)

• Minimal score value: -3.4865
• Maximal score value: 1.2425
• Average score: -0.907
• Total score value: -92.5176

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	0.4218
2	A	A	-0.6402
3	K	A	-1.8407
4	G	A	-1.5901
5	Q	A	-1.9190
6	S	A	-1.3042
7	L	A	-0.1796
8	Q	A	-1.1888
9	D	A	-1.3357
10	P	A	-1.0076
11	F	A	-0.3235
12	V	A	0.0000
13	N	A	-2.0305
14	A	A	0.0000
15	L	A	0.0000
16	R	A	-3.1845
17	R	A	-3.4558
18	E	A	-2.5510
19	R	A	-3.4865
20	V	A	0.0000
21	P	A	-1.5155
22	V	A	0.0000
23	S	A	-0.2154
24	I	A	0.0000
25	Y	A	0.8494
26	L	A	1.0268
27	V	A	1.2425
28	N	A	-0.1494
29	G	A	0.2020
30	I	A	1.0958
31	K	A	-0.3983
32	L	A	-0.6461
33	Q	A	-1.4913
34	G	A	-1.7553
35	Q	A	-2.6307
36	I	A	0.0000
37	E	A	-2.7517
38	S	A	-1.3369
39	F	A	-0.4730
40	D	A	-0.9702
41	Q	A	-0.9954
42	F	A	1.0532
43	V	A	0.0000
44	I	A	0.0000
45	L	A	-0.2517
46	L	A	0.0000
47	K	A	-1.7651
48	N	A	-1.6472
49	T	A	-0.1015
50	V	A	1.0204
51	S	A	-0.2069
52	Q	A	-0.0875
53	M	A	0.8365
54	V	A	0.0000
55	Y	A	1.0245
56	K	A	0.4034
57	H	A	-0.1277
58	A	A	0.3923
59	I	A	0.6404
60	S	A	0.5778
61	T	A	0.6581
62	V	A	0.7143
63	V	A	0.8462
64	P	A	-0.1829
65	S	A	-0.6495
66	R	A	-1.1331
67	P	A	-0.6898
68	V	A	-0.5508
69	S	A	-0.7088
70	H	A	-1.0726
71	H	A	-1.6517
72	S	A	-1.5408
73	N	A	-2.2303
74	N	A	-2.3296
75	A	A	-1.3666
76	G	A	-1.3320
77	G	A	-1.1161
78	G	A	-0.8001
79	A	A	-0.7794
80	S	A	-1.1191
81	N	A	-1.7550
82	N	A	-1.7179
83	Y	A	-0.4761
84	H	A	-1.5192
85	H	A	-1.6939
86	G	A	-1.4871
87	S	A	-1.5464
88	N	A	-1.9030
89	A	A	-1.3685
90	Q	A	-1.7548
91	G	A	-1.2723
92	S	A	-0.7157
93	T	A	-0.4884
94	A	A	-0.8663
95	Q	A	-2.1834
96	Q	A	-2.9362
97	D	A	-3.2538
98	S	A	-2.6513
99	E	A	-3.3807
100	E	A	-3.1619
101	T	A	-2.3550
102	E	A	-2.2284

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	-0.899	3.3859
4.5	-0.9423	3.3082
5.0	-0.9957	3.2346
5.5	-1.0444	3.1764
6.0	-1.0736	3.1401
6.5	-1.08	3.1146
7.0	-1.0719	3.0811
7.5	-1.0583	3.0366
8.0	-1.0418	2.9933
8.5	-1.022	2.966
9.0	-0.9976	2.9603