Project name: 8086c462787c035

Chain sequence(s)	A: MAKGQSLQDPFLNALRRERVPVSIYLVNGIKLQGQIESFDQFVILLKNTVSQMVYKHAISTVVPSRPVSHHSNNTGGGSNNYHHSSSNQAPSSQPQQDSADAE
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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8086c462787c035/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:52)

• Minimal score value: -3.6028
• Maximal score value: 1.2247
• Average score: -0.9097
• Total score value: -93.6995

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	0.4506
2	A	A	-0.6271
3	K	A	-1.6803
4	G	A	-1.3526
5	Q	A	-1.4562
6	S	A	-1.0722
7	L	A	-0.2521
8	Q	A	-1.0238
9	D	A	-1.4044
10	P	A	-1.0521
11	F	A	-0.4030
12	L	A	0.0000
13	N	A	-2.1759
14	A	A	0.0000
15	L	A	0.0000
16	R	A	-3.2669
17	R	A	-3.5735
18	E	A	-2.7710
19	R	A	-3.6028
20	V	A	0.0000
21	P	A	-1.6681
22	V	A	0.0000
23	S	A	-0.3862
24	I	A	0.0000
25	Y	A	0.7567
26	L	A	0.9917
27	V	A	1.2247
28	N	A	-0.1518
29	G	A	0.2047
30	I	A	1.0776
31	K	A	-0.5351
32	L	A	-0.7787
33	Q	A	-1.8010
34	G	A	-1.8645
35	Q	A	-2.7290
36	I	A	0.0000
37	E	A	-2.6400
38	S	A	-1.3248
39	F	A	-0.5177
40	D	A	-1.0883
41	Q	A	-0.9849
42	F	A	1.0161
43	V	A	0.0000
44	I	A	0.0000
45	L	A	-0.0100
46	L	A	0.0000
47	K	A	-1.6851
48	N	A	-1.5999
49	T	A	-0.0360
50	V	A	1.0863
51	S	A	-0.0946
52	Q	A	0.1916
53	M	A	1.0419
54	V	A	0.0000
55	Y	A	1.0096
56	K	A	0.3674
57	H	A	-0.1529
58	A	A	0.3736
59	I	A	0.6127
60	S	A	0.5684
61	T	A	0.6412
62	V	A	0.6801
63	V	A	0.7851
64	P	A	-0.2495
65	S	A	-0.7450
66	R	A	-1.1736
67	P	A	-0.7047
68	V	A	-0.5798
69	S	A	-0.6967
70	H	A	-1.1025
71	H	A	-1.7032
72	S	A	-1.6039
73	N	A	-2.2800
74	N	A	-2.3925
75	T	A	-1.5991
76	G	A	-1.4333
77	G	A	-1.3737
78	G	A	-1.4683
79	S	A	-1.4094
80	N	A	-1.9439
81	N	A	-1.7909
82	Y	A	-0.4796
83	H	A	-1.4438
84	H	A	-1.4463
85	S	A	-1.1187
86	S	A	-1.2882
87	S	A	-1.4251
88	N	A	-2.0495
89	Q	A	-1.9552
90	A	A	-1.0783
91	P	A	-0.9412
92	S	A	-0.8883
93	S	A	-1.1440
94	Q	A	-1.9481
95	P	A	-2.0109
96	Q	A	-2.6822
97	Q	A	-2.9057
98	D	A	-2.7984
99	S	A	-1.6898
100	A	A	-1.2867
101	D	A	-2.1884
102	A	A	-1.8048
103	E	A	-2.1938

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	-0.901	3.3637
4.5	-0.9444	3.2785
5.0	-0.9928	3.1971
5.5	-1.0339	3.1303
6.0	-1.0552	3.0861
6.5	-1.0553	3.055
7.0	-1.0454	3.0176
7.5	-1.0355	2.9697
8.0	-1.0262	2.9245
8.5	-1.013	2.8978
9.0	-0.9921	2.8937