Project name: fac6ea1a2470957

Chain sequence(s)	A: GPDQIRFEVKVRNDPATGEWAGAESEKPITYPKCKSKVLVQQAYGLPAIEVLIEPLREDTTRVITRNCTDSHVLKIMPSSLGEGDKVASAHSFQSFQDKF
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fac6ea1a2470957/tmp/folded.pdb                (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:24)

• Minimal score value: -3.4328
• Maximal score value: 1.3111
• Average score: -1.1212
• Total score value: -112.1193

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	G	A	-1.1546
2	P	A	-1.5460
3	D	A	-2.4836
4	Q	A	-2.1376
5	I	A	0.0000
6	R	A	-1.9615
7	F	A	0.0000
8	E	A	-2.0403
9	V	A	0.0000
10	K	A	-1.2803
11	V	A	0.0000
12	R	A	-1.2347
13	N	A	-1.5263
14	D	A	-1.9040
15	P	A	-1.2354
16	A	A	-0.9508
17	T	A	-1.2363
18	G	A	-1.5036
19	E	A	-2.2164
20	W	A	-0.9860
21	A	A	-0.8779
22	G	A	-1.4049
23	A	A	-1.5154
24	E	A	-2.8875
25	S	A	0.0000
26	E	A	-3.0740
27	K	A	-2.6787
28	P	A	-2.1167
29	I	A	0.0000
30	T	A	0.0000
31	Y	A	-2.2299
32	P	A	-2.1631
33	K	A	-2.2113
34	C	A	-1.6595
35	K	A	-2.2303
36	S	A	0.0000
37	K	A	-1.6632
38	V	A	0.0000
39	L	A	-0.2792
40	V	A	0.0000
41	Q	A	-0.7792
42	Q	A	0.0000
43	A	A	0.1708
44	Y	A	1.3111
45	G	A	0.5584
46	L	A	0.9952
47	P	A	-0.0669
48	A	A	-0.5048
49	I	A	0.0000
50	E	A	-0.8790
51	V	A	0.0000
52	L	A	-0.5344
53	I	A	0.0000
54	E	A	-1.5312
55	P	A	0.0000
56	L	A	-1.9948
57	R	A	-3.3882
58	E	A	-3.4328
59	D	A	-2.7799
60	T	A	-2.1729
61	T	A	0.0000
62	R	A	-1.2795
63	V	A	0.0000
64	I	A	-1.1965
65	T	A	0.0000
66	R	A	-1.8828
67	N	A	-1.3097
68	C	A	-1.6319
69	T	A	-1.5224
70	D	A	-1.9244
71	S	A	-1.2144
72	H	A	0.0000
73	V	A	-0.0401
74	L	A	0.0255
75	K	A	-0.8103
76	I	A	-0.5523
77	M	A	-0.4370
78	P	A	-0.4453
79	S	A	-0.6342
80	S	A	-0.3606
81	L	A	-0.4076
82	G	A	-1.1731
83	E	A	-2.6131
84	G	A	-2.5319
85	D	A	-2.8716
86	K	A	-2.7312
87	V	A	-1.9263
88	A	A	-1.1470
89	S	A	-0.9018
90	A	A	-0.9874
91	H	A	-1.3967
92	S	A	-0.9365
93	F	A	-0.5250
94	Q	A	-1.0194
95	S	A	-0.8340
96	F	A	-1.0492
97	Q	A	-2.3951
98	D	A	-2.2788
99	K	A	-1.9859
100	F	A	0.2258

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	-0.6469	2.695
4.5	-0.7549	2.695
5.0	-0.8871	2.695
5.5	-1.0243	2.695
6.0	-1.1444	2.695
6.5	-1.2272	2.695
7.0	-1.2652	2.695
7.5	-1.2687	2.6949
8.0	-1.2511	2.6947
8.5	-1.2167	2.6941
9.0	-1.1639	2.6922