Project name: 2c63d28a7a50828

Chain sequence(s)	A: PASVSGSPGQSITISCTGTSSDVGGYNYVSWYQQHPGKAPKLMIYEVSNRPSGVSNRFSGSKSGNTASLTISGLQAEDEADYYCSSYTSSSTLYVFGTGTKVTVL
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                                          (00:00:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2c63d28a7a50828/tmp/folded.pdb                (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)

• Minimal score value: -2.4111
• Maximal score value: 2.8248
• Average score: -0.4537
• Total score value: -47.6387

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	P	A	-0.4961
2	A	A	-0.3326
3	S	A	-0.4238
4	V	A	-0.0688
5	S	A	-0.0529
6	G	A	0.0000
7	S	A	-0.2634
8	P	A	-0.9817
9	G	A	-1.4215
10	Q	A	-1.7861
11	S	A	-1.2157
12	I	A	0.0000
13	T	A	-0.1829
14	I	A	0.0000
15	S	A	-0.3060
16	C	A	-0.0435
17	T	A	-0.5435
18	G	A	-0.3848
19	T	A	-0.7109
20	S	A	-0.7844
21	S	A	-0.6152
22	D	A	-0.1446
23	V	A	0.0000
24	G	A	-1.0826
25	G	A	-0.7555
26	Y	A	-0.4851
27	N	A	-1.2378
28	Y	A	-0.0901
29	V	A	0.0000
30	S	A	0.0389
31	W	A	0.0000
32	Y	A	-0.1866
33	Q	A	0.0000
34	Q	A	-1.6360
35	H	A	-1.9455
36	P	A	-1.3510
37	G	A	-1.5236
38	K	A	-2.4111
39	A	A	-1.5033
40	P	A	-1.5208
41	K	A	-1.7405
42	L	A	-0.2378
43	M	A	0.0000
44	I	A	0.0000
45	Y	A	-0.7555
46	E	A	-1.7135
47	V	A	-1.1524
48	S	A	-1.3553
49	N	A	-1.9054
50	R	A	-1.6656
51	P	A	-0.6768
52	S	A	-0.7222
53	G	A	-0.7771
54	V	A	-0.7915
55	S	A	-1.0133
56	N	A	-1.6738
57	R	A	-1.1837
58	F	A	0.0000
59	S	A	-0.8364
60	G	A	0.0000
61	S	A	-0.9425
62	K	A	-1.2206
63	S	A	-0.8874
64	G	A	-1.1149
65	N	A	-1.2083
66	T	A	-0.8263
67	A	A	0.0000
68	S	A	-0.3673
69	L	A	0.0000
70	T	A	-0.3127
71	I	A	0.0000
72	S	A	-1.1615
73	G	A	-1.3194
74	L	A	0.0000
75	Q	A	-1.5825
76	A	A	-1.1590
77	E	A	-2.2522
78	D	A	0.0000
79	E	A	-1.4839
80	A	A	0.0000
81	D	A	-1.0054
82	Y	A	0.0000
83	Y	A	0.2523
84	C	A	0.0000
85	S	A	0.0000
86	S	A	0.0000
87	Y	A	1.3859
88	T	A	0.0000
89	S	A	0.2110
90	S	A	0.1968
91	S	A	0.2066
92	T	A	1.0789
93	L	A	2.1657
94	Y	A	2.8248
95	V	A	2.4099
96	F	A	2.4660
97	G	A	0.8449
98	T	A	0.2948
99	G	A	-0.0875
100	T	A	-0.5072
101	K	A	-0.9704
102	V	A	0.0000
103	T	A	-0.2810
104	V	A	-0.0085
105	L	A	1.3715

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	-0.3382	4.8763
4.5	-0.3597	4.8763
5.0	-0.388	4.8763
5.5	-0.4169	4.8763
6.0	-0.4381	4.8763
6.5	-0.4435	4.8763
7.0	-0.4312	4.8763
7.5	-0.4062	4.8763
8.0	-0.3748	4.8762
8.5	-0.3407	4.8761
9.0	-0.3057	4.8754