Project name: 5d4ad84bcc9ba32

Chain sequence(s)	A: MSGSSLPSALALSLLLVSGSLLPGPGAAQNAGFVKSPMSETKLTGDAFELYCDVVGSPTPEIQWWYAEVNRAESFRQLWDGARKRRVTVNTAYGS
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                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5d4ad84bcc9ba32/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:13)

• Minimal score value: -4.7135
• Maximal score value: 4.0322
• Average score: -0.1676
• Total score value: -15.924

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	0.8111
2	S	A	0.0221
3	G	A	-0.3203
4	S	A	-0.1319
5	S	A	0.0926
6	L	A	1.2821
7	P	A	0.8454
8	S	A	0.8184
9	A	A	1.4241
10	L	A	2.5465
11	A	A	2.6165
12	L	A	3.4693
13	S	A	3.2428
14	L	A	4.0322
15	L	A	4.0262
16	L	A	3.8591
17	V	A	3.6632
18	S	A	2.4141
19	G	A	1.8737
20	S	A	1.6026
21	L	A	2.3161
22	L	A	1.7971
23	P	A	0.5066
24	G	A	-0.1919
25	P	A	-0.5298
26	G	A	-0.9436
27	A	A	-0.8617
28	A	A	-1.1073
29	Q	A	-1.7414
30	N	A	-1.7244
31	A	A	-0.2930
32	G	A	0.8347
33	F	A	2.2707
34	V	A	1.8402
35	K	A	-0.0731
36	S	A	0.2303
37	P	A	-0.2742
38	M	A	0.2018
39	S	A	-0.5917
40	E	A	-2.0555
41	T	A	-1.2768
42	K	A	-0.8804
43	L	A	0.7745
44	T	A	0.2376
45	G	A	-0.5486
46	D	A	-0.7986
47	A	A	-1.0997
48	F	A	-1.3516
49	E	A	-1.6821
50	L	A	-0.9638
51	Y	A	-1.2626
52	C	A	0.0000
53	D	A	-0.3436
54	V	A	1.0231
55	V	A	1.2902
56	G	A	-0.4731
57	S	A	-0.9242
58	P	A	-0.9221
59	T	A	-0.6571
60	P	A	-1.4114
61	E	A	-3.0900
62	I	A	-2.9817
63	Q	A	-2.5001
64	W	A	0.0000
65	W	A	0.7793
66	Y	A	0.7570
67	A	A	0.1076
68	E	A	-0.4367
69	V	A	0.3255
70	N	A	-1.6662
71	R	A	-2.3082
72	A	A	-1.3709
73	E	A	-2.1029
74	S	A	-0.9032
75	F	A	0.5272
76	R	A	-0.6665
77	Q	A	-0.2207
78	L	A	0.0650
79	W	A	-0.1684
80	D	A	-2.0274
81	G	A	-2.7515
82	A	A	-2.6346
83	R	A	-4.2296
84	K	A	-4.7135
85	R	A	-4.0087
86	R	A	-3.7475
87	V	A	0.0000
88	T	A	-1.4351
89	V	A	0.0000
90	N	A	-1.5236
91	T	A	-0.6372
92	A	A	0.0000
93	Y	A	0.9298
94	G	A	0.2493
95	S	A	-0.0699

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	0.2378	4.5004
4.5	0.1821	4.5004
5.0	0.1089	4.5004
5.5	0.0335	4.5004
6.0	-0.0283	4.5004
6.5	-0.0643	4.5004
7.0	-0.0726	4.5004
7.5	-0.0617	4.5004
8.0	-0.0412	4.5004
8.5	-0.0159	4.5507
9.0	0.0135	4.6909