Project name: b7bc9066d70e434

Chain sequence(s)	A: SELTQPPSVSAAPGQKVTISCSGSSSNIGNNYVSWYQQLPGTAPKLLIYDNNKRPSGIPDRFSGSKSGTSATLGITGLQTGDEADYYCGTWDSSLSAWVFGGGTKLTVL
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                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b7bc9066d70e434/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)

• Minimal score value: -3.0153
• Maximal score value: 1.5522
• Average score: -0.6101
• Total score value: -66.4962

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	-0.9279
2	E	A	-1.7618
3	L	A	0.0000
4	T	A	-0.6909
5	Q	A	-0.7300
6	P	A	-0.6859
7	P	A	-0.9548
8	S	A	-1.0481
9	V	A	-0.4836
10	S	A	-0.2556
11	A	A	-0.3134
12	A	A	-0.3347
13	P	A	-1.0704
14	G	A	-1.7447
15	Q	A	-2.3669
16	K	A	-2.4668
17	V	A	0.0000
18	T	A	-0.5010
19	I	A	0.0000
20	S	A	-0.3086
21	C	A	0.0000
22	S	A	-0.7363
23	G	A	-0.7252
24	S	A	-0.9389
25	S	A	-0.9124
26	S	A	-0.5370
27	N	A	0.0000
28	I	A	0.0000
29	G	A	-1.1887
30	N	A	-1.4032
31	N	A	-0.7801
32	Y	A	-0.5192
33	V	A	0.0000
34	S	A	0.0000
35	W	A	0.0000
36	Y	A	0.1439
37	Q	A	0.0000
38	Q	A	-0.9190
39	L	A	-0.5430
40	P	A	-0.5721
41	G	A	-0.5700
42	T	A	-0.4851
43	A	A	-0.4155
44	P	A	-0.7078
45	K	A	-0.8822
46	L	A	0.0519
47	L	A	0.0000
48	I	A	0.0000
49	Y	A	-1.4338
50	D	A	-2.4683
51	N	A	-2.2253
52	N	A	-2.8615
53	K	A	-3.0153
54	R	A	-2.2173
55	P	A	-0.7051
56	S	A	-0.7031
57	G	A	-0.7557
58	I	A	-0.8368
59	P	A	-1.2119
60	D	A	-2.1421
61	R	A	-1.5930
62	F	A	0.0000
63	S	A	-1.3911
64	G	A	-1.5327
65	S	A	-1.3398
66	K	A	-1.2515
67	S	A	-0.8142
68	G	A	-1.0356
69	T	A	-0.9049
70	S	A	-0.6667
71	A	A	0.0000
72	T	A	-0.5798
73	L	A	0.0000
74	G	A	-0.6191
75	I	A	0.0000
76	T	A	-1.7749
77	G	A	-1.7436
78	L	A	0.0000
79	Q	A	-1.5748
80	T	A	-0.9051
81	G	A	-1.1393
82	D	A	0.0000
83	E	A	-1.6082
84	A	A	0.0000
85	D	A	-1.2797
86	Y	A	0.0000
87	Y	A	-0.0052
88	C	A	0.0000
89	G	A	0.0000
90	T	A	0.0000
91	W	A	1.0727
92	D	A	0.0000
93	S	A	0.0600
94	S	A	0.2737
95	L	A	1.1787
96	S	A	0.5813
97	A	A	1.0061
98	W	A	1.5522
99	V	A	1.0771
100	F	A	1.2288
101	G	A	0.0000
102	G	A	-0.6967
103	G	A	-0.6332
104	T	A	0.0000
105	K	A	-2.2016
106	L	A	0.0000
107	T	A	-0.5784
108	V	A	-0.0990
109	L	A	1.3025

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	-0.3198	3.7585
4.5	-0.3552	3.7585
5.0	-0.3946	3.7585
5.5	-0.4311	3.7585
6.0	-0.4556	3.7585
6.5	-0.4598	3.7585
7.0	-0.4443	3.7585
7.5	-0.4167	3.7585
8.0	-0.3825	3.7585
8.5	-0.3427	3.7585
9.0	-0.2966	3.7585