Project name: 324

Chain sequence(s)	A: GPLAALQAKLAALKAKLAALEQRLYDLTKVDDDVSVVTGNEELRNLIIAAAEKISKAQTELDEADKLIAENKLDEAQASLDKAAALLDEADALLNQAEAL
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7270fafdc320b4a/tmp/folded.pdb                (00:02:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:58)

• Minimal score value: -3.6256
• Maximal score value: 2.1697
• Average score: -1.2705
• Total score value: -127.0491

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	-0.3082
2	P	A	-0.3987
3	L	A	-0.0753
4	A	A	-0.2703
5	A	A	-0.5283
6	L	A	0.0000
7	Q	A	-1.2661
8	A	A	-0.9447
9	K	A	-1.6920
10	L	A	0.0000
11	A	A	-1.1221
12	A	A	-0.9518
13	L	A	0.0000
14	K	A	-1.5964
15	A	A	-0.9433
16	K	A	-1.4448
17	L	A	0.0000
18	A	A	-0.9246
19	A	A	-0.8726
20	L	A	0.0000
21	E	A	-1.1735
22	Q	A	-1.4759
23	R	A	-1.4379
24	L	A	-0.5900
25	Y	A	-0.4447
26	D	A	-1.9104
27	L	A	-0.2942
28	T	A	0.3240
29	K	A	-1.2634
30	V	A	0.0370
31	D	A	-2.2445
32	D	A	-3.0863
33	D	A	-2.4503
34	V	A	0.1449
35	S	A	0.4875
36	V	A	2.1697
37	V	A	1.8000
38	T	A	-0.1318
39	G	A	-1.2473
40	N	A	-2.5478
41	E	A	-3.5853
42	E	A	-3.2996
43	L	A	-1.6368
44	R	A	-1.7494
45	N	A	-2.0163
46	L	A	-1.1481
47	I	A	0.0462
48	I	A	0.6888
49	A	A	-0.3763
50	A	A	0.0000
51	A	A	-0.7353
52	E	A	-1.9947
53	K	A	-2.2127
54	I	A	0.0000
55	S	A	-1.8929
56	K	A	-2.5939
57	A	A	0.0000
58	Q	A	-2.1185
59	T	A	-1.9382
60	E	A	-2.6591
61	L	A	0.0000
62	D	A	-3.1066
63	E	A	-3.1993
64	A	A	0.0000
65	D	A	-3.2490
66	K	A	-3.6256
67	L	A	-3.2891
68	I	A	-2.7178
69	A	A	-2.1425
70	E	A	-3.1134
71	N	A	-3.0178
72	K	A	-3.0560
73	L	A	-2.1249
74	D	A	-2.9973
75	E	A	-3.1633
76	A	A	0.0000
77	Q	A	-2.4699
78	A	A	-2.1772
79	S	A	-2.4911
80	L	A	0.0000
81	D	A	-2.8591
82	K	A	-2.5915
83	A	A	0.0000
84	A	A	-2.0499
85	A	A	-1.9313
86	L	A	0.0000
87	L	A	0.0000
88	D	A	-2.8838
89	E	A	-2.6328
90	A	A	0.0000
91	D	A	-1.9784
92	A	A	-1.6337
93	L	A	-1.0942
94	L	A	0.0000
95	N	A	-1.6784
96	Q	A	-1.0987
97	A	A	0.0000
98	E	A	-1.1767
99	A	A	-0.2192
100	L	A	0.6156

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	-0.5184	2.6666
4.5	-0.6915	2.6246
5.0	-0.9073	2.5798
5.5	-1.1321	2.5339
6.0	-1.3314	2.4878
6.5	-1.4772	2.4417
7.0	-1.5623	2.396
7.5	-1.6029	2.3517
8.0	-1.6176	2.3112
8.5	-1.6116	2.2792
9.0	-1.5785	2.2596