Project name: a56174cf5bead03

Chain sequence(s)	A: MSSLPFVFGAAASSRVVTAAAAKGTAETKQEKSFVDWLLGKITKEDQFYETDPILRGGDVKSSGSTSGKKGGTTSGKKGTVSIPSKKKNGNGGVFGGLFAKKD
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                                          (00:00:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a56174cf5bead03/tmp/folded.pdb                (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:11)

• Minimal score value: -3.9501
• Maximal score value: 3.6665
• Average score: -0.5133
• Total score value: -52.8667

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	1.0700
2	S	A	0.5137
3	S	A	0.8665
4	L	A	2.1309
5	P	A	2.0706
6	F	A	3.5157
7	V	A	3.6665
8	F	A	3.0564
9	G	A	1.1282
10	A	A	0.4339
11	A	A	0.1441
12	A	A	-0.2708
13	S	A	-0.5463
14	S	A	-0.4804
15	R	A	-0.6159
16	V	A	1.6303
17	V	A	2.0523
18	T	A	1.1006
19	A	A	0.6670
20	A	A	0.1057
21	A	A	-0.4162
22	A	A	-0.8472
23	K	A	-1.8865
24	G	A	-1.5170
25	T	A	-1.2326
26	A	A	-1.4655
27	E	A	-2.5636
28	T	A	-2.4739
29	K	A	-3.6166
30	Q	A	-3.7877
31	E	A	-3.4355
32	K	A	-2.7684
33	S	A	-0.6092
34	F	A	1.9032
35	V	A	1.4509
36	D	A	0.1873
37	W	A	1.7662
38	L	A	2.0118
39	L	A	2.2137
40	G	A	0.4936
41	K	A	-0.6713
42	I	A	0.7487
43	T	A	-0.7316
44	K	A	-2.1676
45	E	A	-2.6128
46	D	A	-2.7815
47	Q	A	-2.0159
48	F	A	0.0158
49	Y	A	0.0929
50	E	A	-1.4582
51	T	A	-0.3992
52	D	A	-0.1978
53	P	A	0.1462
54	I	A	1.6344
55	L	A	0.8303
56	R	A	-1.2718
57	G	A	-0.9270
58	G	A	-1.2428
59	D	A	-1.8789
60	V	A	-0.4064
61	K	A	-1.5044
62	S	A	-1.0407
63	S	A	-0.8011
64	G	A	-0.7705
65	S	A	-0.6825
66	T	A	-0.7411
67	S	A	-1.3378
68	G	A	-2.0467
69	K	A	-2.9921
70	K	A	-3.0444
71	G	A	-2.0368
72	G	A	-1.4198
73	T	A	-0.7672
74	T	A	-0.7144
75	S	A	-1.4240
76	G	A	-1.9035
77	K	A	-2.8155
78	K	A	-2.6898
79	G	A	-1.1948
80	T	A	0.1454
81	V	A	1.6008
82	S	A	1.0092
83	I	A	1.9083
84	P	A	-0.0166
85	S	A	-1.2920
86	K	A	-3.0177
87	K	A	-3.9501
88	K	A	-3.9286
89	N	A	-3.5029
90	G	A	-2.7487
91	N	A	-2.2186
92	G	A	-1.1412
93	G	A	0.2514
94	V	A	2.2053
95	F	A	2.9547
96	G	A	1.3185
97	G	A	0.9785
98	L	A	2.3962
99	F	A	2.0796
100	A	A	-0.0625
101	K	A	-2.2289
102	K	A	-2.9879
103	D	A	-3.0431

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	-0.0902	7.245
4.5	-0.1595	7.245
5.0	-0.2418	7.245
5.5	-0.3153	7.245
6.0	-0.351	7.245
6.5	-0.329	7.245
7.0	-0.2538	7.245
7.5	-0.1444	7.245
8.0	-0.0166	7.245
8.5	0.1233	7.245
9.0	0.275	7.245