Project name: 541b96b409fa255

Chain sequence(s)	A: SASASLGASVTLTCTLSSECSSYAIAWHQQQPEKGPRYLMNVSNDGSHTKGDGIPDRFSGSSSGGERYLIISSLQSEDEADYYCQTWGTGIEVFGGGTTLTVL
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                                          (00:00:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/541b96b409fa255/tmp/folded.pdb                (00:00:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)

• Minimal score value: -3.3058
• Maximal score value: 1.8347
• Average score: -0.5694
• Total score value: -58.6491

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	-0.4003
2	A	A	-0.3549
3	S	A	0.1708
4	A	A	0.4191
5	S	A	0.9456
6	L	A	1.3343
7	G	A	-0.0620
8	A	A	0.0884
9	S	A	-0.2596
10	V	A	0.0000
11	T	A	0.0845
12	L	A	0.0000
13	T	A	-0.0920
14	C	A	0.0000
15	T	A	-0.4555
16	L	A	-0.6038
17	S	A	-0.9225
18	S	A	-1.3046
19	E	A	-1.9526
20	C	A	-0.9919
21	S	A	-1.1044
22	S	A	-1.1108
23	Y	A	-0.3840
24	A	A	-0.4240
25	I	A	0.0000
26	A	A	0.0000
27	W	A	0.0000
28	H	A	-0.3584
29	Q	A	-1.3026
30	Q	A	-2.1693
31	Q	A	-2.4578
32	P	A	-2.2268
33	E	A	-3.0215
34	K	A	-3.3058
35	G	A	-2.2520
36	P	A	-1.7653
37	R	A	-1.6448
38	Y	A	-0.6344
39	L	A	0.0000
40	M	A	0.0000
41	N	A	-0.5757
42	V	A	0.0000
43	S	A	-1.3385
44	N	A	-2.1190
45	D	A	-2.4918
46	G	A	-1.6690
47	S	A	-1.2379
48	H	A	-1.1987
49	T	A	-1.0076
50	K	A	-1.7281
51	G	A	-1.5860
52	D	A	-2.2914
53	G	A	-1.6662
54	I	A	0.0000
55	P	A	-1.5464
56	D	A	-2.1906
57	R	A	-1.3137
58	F	A	0.0000
59	S	A	-0.6392
60	G	A	0.0000
61	S	A	-0.7427
62	S	A	-1.2920
63	S	A	-1.1828
64	G	A	-1.3019
65	G	A	-1.1592
66	E	A	-1.0918
67	R	A	0.0000
68	Y	A	0.0114
69	L	A	0.0000
70	I	A	0.3405
71	I	A	0.0000
72	S	A	-0.8028
73	S	A	-0.5665
74	L	A	0.0000
75	Q	A	-0.9354
76	S	A	-0.9283
77	E	A	-1.9433
78	D	A	0.0000
79	E	A	-1.7283
80	A	A	0.0000
81	D	A	-1.2288
82	Y	A	0.0000
83	Y	A	0.1424
84	C	A	0.6937
85	Q	A	0.0000
86	T	A	0.8153
87	W	A	0.9825
88	G	A	0.1182
89	T	A	0.1473
90	G	A	0.3488
91	I	A	1.4772
92	E	A	0.1343
93	V	A	1.3532
94	F	A	1.8347
95	G	A	0.6809
96	G	A	-0.1747
97	G	A	-0.3782
98	T	A	-0.4776
99	T	A	-0.7356
100	L	A	0.0000
101	T	A	-0.1299
102	V	A	0.5028
103	L	A	1.6862

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	-0.2857	4.461
4.5	-0.357	4.3917
5.0	-0.4436	4.2987
5.5	-0.5352	4.1983
6.0	-0.6217	4.1057
6.5	-0.6921	4.0356
7.0	-0.7392	3.9958
7.5	-0.7649	3.9788
8.0	-0.7757	3.9727
8.5	-0.7762	3.9707
9.0	-0.7686	3.97