Project name: 8205a91d9b925ae

Chain sequence(s)	A: QSQSSESGGGSSQPGGSSRSSCAASGEGEEDREYKGLGWFRQAPGQRSEAVAARACLGTRESSADSVKGRFTISRDNSKNTLSSQSNSSRAEDTAVYYCVDMFDMGDSPSEEDIRRDWGQGTLVTVSSRGR
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8205a91d9b925ae/tmp/folded.pdb                (00:02:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:51)

• Minimal score value: -3.914
• Maximal score value: 1.3491
• Average score: -1.3098
• Total score value: -171.584

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	Q	A	-1.7885
2	S	A	0.0000
3	Q	A	-1.7797
4	S	A	-0.9885
5	S	A	-0.7954
6	E	A	0.0000
7	S	A	-0.7710
8	G	A	-1.0503
9	G	A	-0.5282
10	G	A	-0.4875
11	S	A	-0.5921
12	S	A	-1.5150
13	Q	A	-2.3171
14	P	A	-2.3089
15	G	A	-1.7506
16	G	A	-1.5379
17	S	A	-1.7906
18	S	A	-1.7488
19	R	A	-2.3804
20	S	A	0.0000
21	S	A	-0.8273
22	C	A	0.0000
23	A	A	-0.8011
24	A	A	0.0000
25	S	A	-1.4187
26	G	A	-1.6659
27	E	A	-1.9298
28	G	A	-2.6566
29	E	A	-3.6614
30	E	A	-3.9140
31	D	A	-3.4466
32	R	A	-2.5614
33	E	A	-1.9333
34	Y	A	-0.8820
35	K	A	-1.1402
36	G	A	0.0000
37	L	A	0.0000
38	G	A	0.0000
39	W	A	0.0000
40	F	A	0.0000
41	R	A	0.0000
42	Q	A	-1.1460
43	A	A	-1.2860
44	P	A	-1.1095
45	G	A	-1.6032
46	Q	A	-2.6209
47	R	A	-2.9567
48	S	A	-2.2898
49	E	A	-1.8034
50	A	A	-0.7832
51	V	A	0.0000
52	A	A	0.0000
53	A	A	0.0000
54	R	A	-1.5161
55	A	A	0.0000
56	C	A	-0.7943
57	L	A	-0.2770
58	G	A	-0.7882
59	T	A	-1.1825
60	R	A	-2.1743
61	E	A	-2.7072
62	S	A	-1.8388
63	S	A	-1.5957
64	A	A	-1.6284
65	D	A	-2.6116
66	S	A	-1.7865
67	V	A	0.0000
68	K	A	-2.6989
69	G	A	-1.8423
70	R	A	-1.9086
71	F	A	-1.1122
72	T	A	-0.7682
73	I	A	-0.5278
74	S	A	-0.8196
75	R	A	-1.3142
76	D	A	-2.0010
77	N	A	-2.2232
78	S	A	-1.9110
79	K	A	-2.5230
80	N	A	-1.8961
81	T	A	-1.3524
82	L	A	0.0000
83	S	A	-0.7714
84	S	A	0.0000
85	Q	A	-1.3414
86	S	A	0.0000
87	N	A	-2.1267
88	S	A	-1.7624
89	S	A	0.0000
90	R	A	-3.0601
91	A	A	-2.0630
92	E	A	-2.4573
93	D	A	0.0000
94	T	A	-0.7164
95	A	A	0.0000
96	V	A	0.8831
97	Y	A	0.0000
98	Y	A	-0.0911
99	C	A	0.0000
100	V	A	0.0000
101	D	A	0.0000
102	M	A	-0.8656
103	F	A	-0.7835
104	D	A	-1.8692
105	M	A	-1.4703
106	G	A	-1.3766
107	D	A	-2.2262
108	S	A	-1.6599
109	P	A	-1.9485
110	S	A	-2.1386
111	E	A	-2.8369
112	E	A	-3.7846
113	D	A	-3.7149
114	I	A	0.0000
115	R	A	-3.8705
116	R	A	-3.7478
117	D	A	-2.4959
118	W	A	-1.6549
119	G	A	-1.4039
120	Q	A	-1.1811
121	G	A	0.0000
122	T	A	0.3756
123	L	A	1.3491
124	V	A	0.0000
125	T	A	-0.4209
126	V	A	0.0000
127	S	A	-1.8259
128	S	A	-2.1330
129	R	A	-2.8958
130	G	A	-2.5615
131	R	A	-2.5694

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	-1.2896	1.6899
4.5	-1.379	1.6899
5.0	-1.4896	1.6899
5.5	-1.6053	1.6899
6.0	-1.7101	1.6899
6.5	-1.7909	1.6899
7.0	-1.845	1.6899
7.5	-1.8807	1.6899
8.0	-1.9061	1.6899
8.5	-1.9226	1.6899
9.0	-1.9282	1.6899