Project name: 36ed712192e0f2e

Chain sequence(s)	A: SGAQKKVTISCFGSSSNIGNTYVSWYQQVSGTAPKVLIYDTNKRPSWIPDRFSGSKSGTSATLGITGLQTGDEADYYCGTWDTSLSAGVFGGGTKLTVL
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                                          (00:01:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/36ed712192e0f2e/tmp/folded.pdb                (00:01:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)

• Minimal score value: -3.0842
• Maximal score value: 1.9608
• Average score: -0.3845
• Total score value: -38.0649

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	-0.5921
2	G	A	-1.1786
3	A	A	-1.5426
4	Q	A	-2.5965
5	K	A	-3.0842
6	K	A	-2.7577
7	V	A	-1.0426
8	T	A	-0.5520
9	I	A	0.0000
10	S	A	0.1997
11	C	A	0.0000
12	F	A	1.5617
13	G	A	0.5760
14	S	A	-0.3046
15	S	A	-0.9282
16	S	A	-0.4604
17	N	A	0.0280
18	I	A	0.0000
19	G	A	-0.8216
20	N	A	-1.2025
21	T	A	0.0000
22	Y	A	0.6519
23	V	A	0.0000
24	S	A	0.2863
25	W	A	0.0000
26	Y	A	0.5733
27	Q	A	0.0000
28	Q	A	-0.3310
29	V	A	0.2242
30	S	A	-0.3097
31	G	A	-0.3361
32	T	A	-0.1290
33	A	A	-0.1125
34	P	A	-0.2573
35	K	A	-0.3483
36	V	A	0.1810
37	L	A	0.0000
38	I	A	0.0000
39	Y	A	-0.4423
40	D	A	-1.1373
41	T	A	-1.1110
42	N	A	-2.1816
43	K	A	-2.3553
44	R	A	-1.5640
45	P	A	-0.3243
46	S	A	-0.1903
47	W	A	0.7405
48	I	A	0.0000
49	P	A	-1.0222
50	D	A	-2.1132
51	R	A	-1.7147
52	F	A	0.0000
53	S	A	-1.3985
54	G	A	-1.2446
55	S	A	-1.0736
56	K	A	-0.6466
57	S	A	-0.5647
58	G	A	-0.7931
59	T	A	-0.3566
60	S	A	0.1502
61	A	A	0.0000
62	T	A	-0.2167
63	L	A	0.0000
64	G	A	-0.5857
65	I	A	0.0000
66	T	A	-2.0562
67	G	A	-1.6848
68	L	A	-1.6500
69	Q	A	-1.3361
70	T	A	-0.8699
71	G	A	-1.0724
72	D	A	0.0000
73	E	A	-1.4655
74	A	A	0.0000
75	D	A	-1.0042
76	Y	A	0.0000
77	Y	A	0.1315
78	C	A	0.0000
79	G	A	1.1959
80	T	A	0.8794
81	W	A	1.1730
82	D	A	0.0000
83	T	A	0.1685
84	S	A	0.5089
85	L	A	1.4204
86	S	A	0.6026
87	A	A	0.5155
88	G	A	0.6996
89	V	A	1.4311
90	F	A	1.9608
91	G	A	0.8955
92	G	A	-0.3156
93	G	A	-0.5739
94	T	A	-1.1106
95	K	A	-1.9358
96	L	A	-0.9353
97	T	A	-0.4241
98	V	A	0.1541
99	L	A	1.3837

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	-0.2677	4.7742
4.5	-0.2948	4.7742
5.0	-0.3235	4.7742
5.5	-0.3466	4.7742
6.0	-0.3555	4.7742
6.5	-0.3426	4.7742
7.0	-0.3089	4.7742
7.5	-0.2624	4.7742
8.0	-0.209	4.7742
8.5	-0.1501	4.7741
9.0	-0.0854	4.7741