Project name: d8909b9ce631238

Chain sequence(s)	A: SASASLGSSVKLTCTLSRGHNSYIIAWHQQQPGKAPIYLMTVEGSGNFNKGTGVPDRFSGSSSGAERYLTISNVQFEDEAEYYCETWDSNYWVFGGGTKLTVL
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                                          (00:01:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d8909b9ce631238/tmp/folded.pdb                (00:01:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)

• Minimal score value: -2.572
• Maximal score value: 2.5263
• Average score: -0.4298
• Total score value: -44.2726

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	-0.7119
2	A	A	-0.8063
3	S	A	-0.3691
4	A	A	0.0000
5	S	A	0.7370
6	L	A	1.0115
7	G	A	-0.5252
8	S	A	-0.4644
9	S	A	-0.9960
10	V	A	-1.0416
11	K	A	-1.6362
12	L	A	0.0000
13	T	A	-0.4940
14	C	A	0.0000
15	T	A	-0.7096
16	L	A	-1.0160
17	S	A	-1.5104
18	R	A	-2.5720
19	G	A	-1.9425
20	H	A	-1.6913
21	N	A	-2.2463
22	S	A	-0.9693
23	Y	A	-0.0408
24	I	A	0.4790
25	I	A	0.0000
26	A	A	0.0000
27	W	A	0.0000
28	H	A	0.5889
29	Q	A	0.0000
30	Q	A	-1.0465
31	Q	A	-1.7311
32	P	A	-1.4526
33	G	A	-1.5420
34	K	A	-1.9854
35	A	A	-0.7268
36	P	A	-0.0737
37	I	A	1.3452
38	Y	A	1.1642
39	L	A	0.0000
40	M	A	0.0000
41	T	A	-0.5303
42	V	A	0.0000
43	E	A	-1.3314
44	G	A	-1.3163
45	S	A	-1.1233
46	G	A	-1.0782
47	N	A	-1.5354
48	F	A	-0.9221
49	N	A	-1.7509
50	K	A	-1.6117
51	G	A	-0.5356
52	T	A	-0.5971
53	G	A	-0.8356
54	V	A	0.0000
55	P	A	-1.3608
56	D	A	-2.3061
57	R	A	-1.6158
58	F	A	0.0000
59	S	A	-1.0543
60	G	A	0.0000
61	S	A	-0.8250
62	S	A	-1.0345
63	S	A	-0.9083
64	G	A	-1.5279
65	A	A	-1.6446
66	E	A	-1.2592
67	R	A	0.0000
68	Y	A	-0.6156
69	L	A	0.0000
70	T	A	-0.8988
71	I	A	0.0000
72	S	A	-1.3847
73	N	A	-1.6307
74	V	A	0.0000
75	Q	A	-0.3656
76	F	A	0.8657
77	E	A	-1.3736
78	D	A	0.0000
79	E	A	-1.2936
80	A	A	0.0000
81	E	A	-1.5519
82	Y	A	0.0000
83	Y	A	0.1031
84	C	A	0.6286
85	E	A	1.1942
86	T	A	1.8133
87	W	A	1.9997
88	D	A	0.6957
89	S	A	-0.0862
90	N	A	-0.2481
91	Y	A	1.6940
92	W	A	2.3890
93	V	A	2.5263
94	F	A	2.1682
95	G	A	0.5178
96	G	A	-0.3407
97	G	A	-0.6737
98	T	A	-0.8863
99	K	A	-1.5100
100	L	A	0.0000
101	T	A	-0.1063
102	V	A	0.0000
103	L	A	1.7772

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	-0.0714	5.2392
4.5	-0.1091	5.207
5.0	-0.1545	5.1712
5.5	-0.1989	5.1342
6.0	-0.2322	5.0979
6.5	-0.246	5.0643
7.0	-0.2388	5.0351
7.5	-0.2171	5.0109
8.0	-0.1872	4.9925
8.5	-0.152	4.9803
9.0	-0.113	4.9703