Project name: bc2d08707c10c7f

Chain sequence(s)	A: SSLSASVGDRVTITCRASQSISSYLNWYQQKPGKAPKLLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSYSTPRTFG
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                                          (00:00:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bc2d08707c10c7f/tmp/folded.pdb                (00:00:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:34)

• Minimal score value: -2.5332
• Maximal score value: 1.4738
• Average score: -0.3593
• Total score value: -32.6925

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	0.0642
2	S	A	0.3911
3	L	A	1.3198
4	S	A	0.5469
5	A	A	0.1837
6	S	A	0.0290
7	V	A	0.6718
8	G	A	-0.6655
9	D	A	-1.6514
10	R	A	-2.2768
11	V	A	0.0000
12	T	A	-0.3361
13	I	A	0.4589
14	T	A	-0.5656
15	C	A	-0.9508
16	R	A	-2.5332
17	A	A	-1.6010
18	S	A	-1.3898
19	Q	A	-1.8047
20	S	A	-1.0461
21	I	A	0.0000
22	S	A	-0.0244
23	S	A	0.3747
24	Y	A	1.4738
25	L	A	0.0000
26	N	A	0.7381
27	W	A	0.0000
28	Y	A	0.2658
29	Q	A	0.0000
30	Q	A	-0.9335
31	K	A	-1.3108
32	P	A	-1.0579
33	G	A	-1.5369
34	K	A	-2.3234
35	A	A	-1.3533
36	P	A	-1.1296
37	K	A	-1.2053
38	L	A	0.0019
39	L	A	0.0000
40	I	A	0.0000
41	Y	A	0.8672
42	A	A	0.6727
43	A	A	0.0000
44	S	A	-0.0536
45	S	A	0.1331
46	L	A	0.2989
47	Q	A	-0.2274
48	S	A	-0.4264
49	G	A	-0.5392
50	V	A	-0.2902
51	P	A	-0.3466
52	S	A	-0.4414
53	R	A	-0.6971
54	F	A	0.0000
55	S	A	-0.2800
56	G	A	0.0000
57	S	A	-0.6186
58	G	A	-0.9958
59	S	A	-0.7911
60	G	A	-0.9865
61	T	A	-1.6677
62	D	A	-1.9791
63	F	A	0.0000
64	T	A	-0.6100
65	L	A	0.0000
66	T	A	-0.5355
67	I	A	0.0000
68	S	A	-1.3262
69	S	A	-1.0830
70	L	A	0.0000
71	Q	A	-0.6353
72	P	A	-0.6091
73	E	A	-1.4892
74	D	A	0.0000
75	F	A	0.7427
76	A	A	0.2155
77	T	A	0.1653
78	Y	A	0.3180
79	Y	A	0.6434
80	C	A	0.0000
81	Q	A	0.0000
82	Q	A	0.1911
83	S	A	0.3495
84	Y	A	0.9429
85	S	A	-0.0955
86	T	A	-0.7843
87	P	A	-1.0009
88	R	A	-1.5727
89	T	A	-0.2515
90	F	A	1.0856
91	G	A	0.1919

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	-0.4189	3.3526
4.5	-0.4432	3.2452
5.0	-0.4698	3.151
5.5	-0.4948	3.151
6.0	-0.5132	3.151
6.5	-0.5206	3.151
7.0	-0.5167	3.151
7.5	-0.5057	3.151
8.0	-0.4902	3.151
8.5	-0.4706	3.151
9.0	-0.4471	3.1509