Project name: urea

Chain sequence(s)	A: MKLTPKELDKLMLHYAGELAKKRKEKGIKLNYVEAVALISAHIMEEARAGKKTAAELMQEGRTLLKPDDVMDGVASMIHEVGIEAMFPDGTKLVTVHTPIEANGKLVPGE
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cdd38562ff33ba0/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:19)

• Minimal score value: -3.8595
• Maximal score value: 2.1494
• Average score: -1.0196
• Total score value: -112.1552

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	M	A	0.4481
2	K	A	-0.9252
3	L	A	0.0017
4	T	A	-0.6696
5	P	A	-1.1019
6	K	A	-1.6154
7	E	A	-1.0957
8	L	A	-0.2281
9	D	A	-1.6278
10	K	A	-0.7471
11	L	A	0.7078
12	M	A	1.1516
13	L	A	0.7254
14	H	A	0.3827
15	Y	A	1.2636
16	A	A	0.7289
17	G	A	0.0000
18	E	A	-1.4399
19	L	A	-1.2700
20	A	A	0.0000
21	K	A	-2.8722
22	K	A	-3.8064
23	R	A	-3.5166
24	K	A	-3.3852
25	E	A	-3.8595
26	K	A	-3.5526
27	G	A	-2.2923
28	I	A	-1.1225
29	K	A	-1.9147
30	L	A	0.0000
31	N	A	0.4154
32	Y	A	1.7522
33	V	A	2.1494
34	E	A	0.3143
35	A	A	0.0000
36	V	A	0.8110
37	A	A	0.0000
38	L	A	0.0000
39	I	A	0.0000
40	S	A	0.0000
41	A	A	0.0000
42	H	A	-0.9500
43	I	A	0.0000
44	M	A	-1.4480
45	E	A	-2.3853
46	E	A	-2.1642
47	A	A	0.0000
48	R	A	-2.7034
49	A	A	-2.0206
50	G	A	-2.2666
51	K	A	-2.6319
52	K	A	-2.1645
53	T	A	-1.6025
54	A	A	-0.9232
55	A	A	-0.9233
56	E	A	-2.2281
57	L	A	0.0000
58	M	A	-1.3575
59	Q	A	-2.3867
60	E	A	-1.8707
61	G	A	0.0000
62	R	A	-2.7286
63	T	A	-1.3923
64	L	A	-0.9496
65	L	A	0.0000
66	K	A	-3.0869
67	P	A	-3.1172
68	D	A	-3.1674
69	D	A	-2.1495
70	V	A	0.0000
71	M	A	-0.5847
72	D	A	-1.5375
73	G	A	0.0000
74	V	A	0.0000
75	A	A	-1.1668
76	S	A	-0.9026
77	M	A	-0.6037
78	I	A	0.0000
79	H	A	-2.1870
80	E	A	-2.8089
81	V	A	0.0000
82	G	A	-0.9664
83	I	A	0.0000
84	E	A	-1.1347
85	A	A	0.0000
86	M	A	-0.4898
87	F	A	0.0000
88	P	A	-1.6626
89	D	A	-1.9628
90	G	A	-1.0972
91	T	A	-0.5648
92	K	A	-0.7677
93	L	A	0.5444
94	V	A	0.0000
95	T	A	-0.9028
96	V	A	0.0000
97	H	A	-2.4760
98	T	A	-2.2570
99	P	A	0.0000
100	I	A	0.0000
101	E	A	-3.1491
102	A	A	-2.1695
103	N	A	-2.8299
104	G	A	-2.0585
105	K	A	-1.5900
106	L	A	-0.0974
107	V	A	-0.3418
108	P	A	-0.6893
109	G	A	-1.1428
110	E	A	-1.7497

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	-0.9065	2.1281
4.5	-1.0046	2.0355
5.0	-1.1233	2.0159
5.5	-1.2336	1.9936
6.0	-1.3059	1.9721
6.5	-1.3244	1.955
7.0	-1.2925	1.9445
7.5	-1.2258	1.9398
8.0	-1.1393	1.938
8.5	-1.0401	1.9371
9.0	-0.9304	1.936