Project name: 3161964e7dbfbae

Chain sequence(s)	A: SLSASVGDRVTITCRASQSISSYLNWYQQKPGKAPKLLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSYSTPQTFGQ
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 globular. Max 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                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3161964e7dbfbae/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)

• Minimal score value: -2.6148
• Maximal score value: 1.4271
• Average score: -0.3827
• Total score value: -34.823

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	S	A	0.3699
2	L	A	1.3793
3	S	A	0.5565
4	A	A	0.1823
5	S	A	0.0596
6	V	A	0.7043
7	G	A	-0.6654
8	D	A	-1.6356
9	R	A	-2.2643
10	V	A	0.0000
11	T	A	-0.2991
12	I	A	0.3998
13	T	A	-0.6949
14	C	A	-1.1217
15	R	A	-2.6148
16	A	A	-1.5645
17	S	A	-1.3889
18	Q	A	-1.8011
19	S	A	-1.0405
20	I	A	0.0000
21	S	A	-0.0413
22	S	A	0.3574
23	Y	A	1.4271
24	L	A	0.0000
25	N	A	0.7151
26	W	A	0.0000
27	Y	A	0.1592
28	Q	A	0.0000
29	Q	A	-1.0730
30	K	A	-1.5323
31	P	A	-1.1672
32	G	A	-1.6052
33	K	A	-2.4056
34	A	A	-1.3929
35	P	A	-1.1853
36	K	A	-1.2506
37	L	A	-0.0089
38	L	A	0.0000
39	I	A	0.0000
40	Y	A	0.9470
41	A	A	0.6891
42	A	A	0.0000
43	S	A	-0.0582
44	S	A	0.1739
45	L	A	0.3159
46	Q	A	-0.2003
47	S	A	-0.4284
48	G	A	-0.5501
49	V	A	-0.3198
50	P	A	-0.3933
51	S	A	-0.4624
52	R	A	-0.7088
53	F	A	0.0000
54	S	A	-0.3165
55	G	A	-0.1837
56	S	A	-0.6784
57	G	A	-1.0393
58	S	A	-0.8008
59	G	A	-0.9778
60	T	A	-1.6620
61	D	A	-1.9742
62	F	A	0.0000
63	T	A	-0.6128
64	L	A	0.0000
65	T	A	-0.5256
66	I	A	0.0000
67	S	A	-1.3015
68	S	A	-1.0613
69	L	A	0.0000
70	Q	A	-0.5437
71	P	A	-0.5348
72	E	A	-1.4604
73	D	A	0.0000
74	F	A	0.8521
75	A	A	0.1488
76	T	A	-0.0738
77	Y	A	-0.0122
78	Y	A	0.1324
79	C	A	0.0000
80	Q	A	0.0000
81	Q	A	0.3825
82	S	A	0.4566
83	Y	A	0.9090
84	S	A	-0.0187
85	T	A	-0.6030
86	P	A	-0.7064
87	Q	A	-0.9753
88	T	A	0.0378
89	F	A	0.9333
90	G	A	-0.1990
91	Q	A	-0.9763

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.3213	3.549
4.5	-0.3459	3.4313
5.0	-0.3717	3.3197
5.5	-0.3941	3.3197
6.0	-0.4084	3.3197
6.5	-0.4108	3.3197
7.0	-0.4021	3.3197
7.5	-0.3869	3.3197
8.0	-0.3678	3.3197
8.5	-0.345	3.3196
9.0	-0.3185	3.3196