Project name: 98882acdb7bbd2b

Chain sequence(s)	A: MAKGQSLQDPFLNALRRERVPVSIYLVNGIKLQGQVESFDQFVILLKNTVSQMVYKHAISTVVPSPPVSHHSNTPSGSTNNYHGSNPSAPQQPQQDSDDAE
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                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/98882acdb7bbd2b/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)

• Minimal score value: -4.1242
• Maximal score value: 1.2829
• Average score: -0.9375
• Total score value: -94.6848

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	0.3097
2	A	A	-0.7247
3	K	A	-1.7660
4	G	A	-1.4887
5	Q	A	-1.6835
6	S	A	-0.7459
7	L	A	0.2589
8	Q	A	-1.0168
9	D	A	-1.3522
10	P	A	-0.6957
11	F	A	-0.2558
12	L	A	0.0000
13	N	A	-2.0709
14	A	A	-2.1400
15	L	A	0.0000
16	R	A	-3.4594
17	R	A	-4.0421
18	E	A	-3.9410
19	R	A	-4.1242
20	V	A	0.0000
21	P	A	-1.5904
22	V	A	0.0000
23	S	A	0.0000
24	I	A	0.0000
25	Y	A	0.9663
26	L	A	1.1220
27	V	A	1.2829
28	N	A	-0.1051
29	G	A	0.2879
30	I	A	1.2628
31	K	A	-0.0800
32	L	A	-0.5661
33	Q	A	-1.6129
34	G	A	-1.9027
35	Q	A	-2.8630
36	V	A	0.0000
37	E	A	-2.6150
38	S	A	-1.3831
39	F	A	-0.7368
40	D	A	-1.6159
41	Q	A	-1.2895
42	F	A	0.9234
43	V	A	0.0000
44	I	A	0.0000
45	L	A	-0.3414
46	L	A	0.0000
47	K	A	-1.7881
48	N	A	-1.7081
49	T	A	-0.1089
50	V	A	1.0005
51	S	A	-0.2438
52	Q	A	-0.0728
53	M	A	1.1039
54	V	A	0.0000
55	Y	A	0.9738
56	K	A	0.3428
57	H	A	-0.1286
58	A	A	0.3972
59	I	A	0.6815
60	S	A	0.5727
61	T	A	0.7017
62	V	A	0.7258
63	V	A	0.9709
64	P	A	0.1017
65	S	A	-0.2345
66	P	A	-0.2384
67	P	A	-0.3146
68	V	A	-0.5370
69	S	A	-0.9648
70	H	A	-1.7545
71	H	A	-1.9782
72	S	A	-1.7163
73	N	A	-1.9175
74	T	A	-1.1468
75	P	A	-0.8606
76	S	A	-0.7788
77	G	A	-0.8918
78	S	A	-0.9554
79	T	A	-1.0890
80	N	A	-1.8036
81	N	A	-1.6294
82	Y	A	-0.3005
83	H	A	-1.2822
84	G	A	-1.1720
85	S	A	-1.2552
86	N	A	-1.7759
87	P	A	-1.0914
88	S	A	-0.9010
89	A	A	-0.8312
90	P	A	-1.2238
91	Q	A	-2.1543
92	Q	A	-2.4084
93	P	A	-2.3221
94	Q	A	-2.9056
95	Q	A	-3.1041
96	D	A	-3.2663
97	S	A	-2.8612
98	D	A	-3.3383
99	D	A	-3.0885
100	A	A	-2.1450
101	E	A	-2.1739

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	-0.5808	3.3743
4.5	-0.6404	3.2542
5.0	-0.7098	3.1382
5.5	-0.774	3.039
6.0	-0.8211	2.9612
6.5	-0.85	2.8903
7.0	-0.8687	2.8096
7.5	-0.8839	2.7209
8.0	-0.896	2.6411
8.5	-0.9018	2.5894
9.0	-0.8971	2.5715