Project name: 324

Chain sequence(s)	A: GAKEAVIQDVLLKAGFSPHAASVLASCIVDFIPDSFSDAEIETVITNTLAVLEAQEKLEDLKTYIEGLELEDLQTVTSEGLELFNLLYTTLKEEIEKLEQ
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                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e4042b8bdf06d54/tmp/folded.pdb                (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)

• Minimal score value: -4.1435
• Maximal score value: 1.4272
• Average score: -1.1149
• Total score value: -111.4874

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	-0.6504
2	A	A	-0.6485
3	K	A	-1.4966
4	E	A	-1.1482
5	A	A	-0.8903
6	V	A	-1.1120
7	I	A	0.0000
8	Q	A	-1.2775
9	D	A	-1.7377
10	V	A	0.0000
11	L	A	0.0000
12	L	A	-1.0845
13	K	A	-1.9532
14	A	A	-1.0591
15	G	A	-1.1230
16	F	A	0.0000
17	S	A	-0.8037
18	P	A	-0.7583
19	H	A	-1.0434
20	A	A	0.0000
21	A	A	0.0000
22	S	A	-0.8416
23	V	A	0.0000
24	L	A	0.0000
25	A	A	0.0000
26	S	A	-0.2399
27	C	A	0.2346
28	I	A	0.0000
29	V	A	-0.7754
30	D	A	-1.5859
31	F	A	-0.2210
32	I	A	0.0000
33	P	A	-1.1057
34	D	A	-2.0464
35	S	A	-1.3136
36	F	A	-1.4830
37	S	A	-1.6030
38	D	A	-2.2408
39	A	A	-1.4540
40	E	A	-1.6937
41	I	A	0.0000
42	E	A	-1.9309
43	T	A	-1.1587
44	V	A	0.0000
45	I	A	0.0000
46	T	A	-0.8742
47	N	A	-1.1204
48	T	A	0.0000
49	L	A	0.0000
50	A	A	-0.9147
51	V	A	-0.7802
52	L	A	0.0000
53	E	A	-3.3576
54	A	A	-1.8768
55	Q	A	-2.6029
56	E	A	-3.8309
57	K	A	-3.3720
58	L	A	-2.9608
59	E	A	-3.5572
60	D	A	-3.4631
61	L	A	0.0000
62	K	A	-1.9536
63	T	A	-1.5578
64	Y	A	-1.2475
65	I	A	0.0000
66	E	A	-1.8213
67	G	A	-1.3038
68	L	A	-1.2461
69	E	A	-1.9664
70	L	A	-0.5403
71	E	A	-2.2242
72	D	A	-2.1198
73	L	A	-0.4679
74	Q	A	-0.9805
75	T	A	0.1231
76	V	A	1.4272
77	T	A	0.2223
78	S	A	-0.7030
79	E	A	-2.0572
80	G	A	0.0000
81	L	A	0.0683
82	E	A	-2.0494
83	L	A	0.0000
84	F	A	-0.3253
85	N	A	-1.2464
86	L	A	-0.6430
87	L	A	0.0000
88	Y	A	-0.2757
89	T	A	-0.8949
90	T	A	0.0000
91	L	A	0.0000
92	K	A	-2.3438
93	E	A	-3.4236
94	E	A	0.0000
95	I	A	0.0000
96	E	A	-4.1435
97	K	A	-3.8499
98	L	A	-2.5359
99	E	A	-3.5055
100	Q	A	-2.9458

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	-0.3227	1.9607
4.5	-0.4815	1.7555
5.0	-0.6921	1.5126
5.5	-0.9242	1.2574
6.0	-1.1441	1.1867
6.5	-1.3221	1.1407
7.0	-1.4413	1.115
7.5	-1.5091	1.1043
8.0	-1.5449	1.1005
8.5	-1.5595	1.0993
9.0	-1.5533	1.0989