Project name: 85077137f4b2ea3

Chain sequence(s)	A: MELTPREKDKLLLFTAALVAERRLARGLKLNYPESVALISAFIMEGARDGKSVASLMEEGRHVLTREQVMEGVPEMIPDIQVEATFPDGSKLVTVHNPII
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                                          (00:01:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/85077137f4b2ea3/tmp/folded.pdb                (00:01:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:45)

• Minimal score value: -3.6523
• Maximal score value: 1.9737
• Average score: -1.0001
• Total score value: -100.0101

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	0.2803
2	E	A	-1.2692
3	L	A	-1.3459
4	T	A	-1.7192
5	P	A	-2.5287
6	R	A	-3.4231
7	E	A	-2.9473
8	K	A	-2.4983
9	D	A	-2.6170
10	K	A	-1.2773
11	L	A	0.5860
12	L	A	1.4756
13	L	A	1.4652
14	F	A	1.9737
15	T	A	1.5781
16	A	A	1.1542
17	A	A	0.0000
18	L	A	-0.0548
19	V	A	-0.1883
20	A	A	0.0000
21	E	A	-2.6762
22	R	A	-2.8748
23	R	A	-2.5463
24	L	A	-1.8358
25	A	A	-2.1271
26	R	A	-2.7285
27	G	A	-1.4997
28	L	A	-0.7283
29	K	A	-2.2203
30	L	A	0.0000
31	N	A	-0.4198
32	Y	A	0.3523
33	P	A	0.0741
34	E	A	-0.3844
35	S	A	0.0000
36	V	A	0.2950
37	A	A	0.0000
38	L	A	0.0000
39	I	A	0.0000
40	S	A	0.0000
41	A	A	0.4785
42	F	A	0.0925
43	I	A	0.0000
44	M	A	-1.4760
45	E	A	-2.7411
46	G	A	0.0000
47	A	A	0.0000
48	R	A	-3.6523
49	D	A	-3.5645
50	G	A	-2.7066
51	K	A	-2.0020
52	S	A	-0.9277
53	V	A	-0.2755
54	A	A	-0.3945
55	S	A	-0.9279
56	L	A	0.0000
57	M	A	-0.9551
58	E	A	-2.4535
59	E	A	-2.2062
60	G	A	0.0000
61	R	A	-1.9856
62	H	A	-1.4641
63	V	A	-0.2426
64	L	A	0.0000
65	T	A	-1.2022
66	R	A	-2.7590
67	E	A	-3.0611
68	Q	A	-2.0823
69	V	A	0.0000
70	M	A	-1.4194
71	E	A	-2.5878
72	G	A	-1.5661
73	V	A	0.0000
74	P	A	-1.4611
75	E	A	-2.0083
76	M	A	-0.4622
77	I	A	0.0000
78	P	A	-1.7409
79	D	A	-2.4267
80	I	A	0.0000
81	Q	A	-1.4915
82	V	A	0.0000
83	E	A	-1.3585
84	A	A	-1.4548
85	T	A	-1.5493
86	F	A	0.0000
87	P	A	-2.0904
88	D	A	-2.2394
89	G	A	-1.5680
90	S	A	-1.1852
91	K	A	-1.0271
92	L	A	0.0354
93	V	A	0.0000
94	T	A	-1.0841
95	V	A	0.0000
96	H	A	-2.5081
97	N	A	-2.0076
98	P	A	0.0000
99	I	A	0.0000
100	I	A	0.3756

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	-0.701	4.1046
4.5	-0.8091	4.0333
5.0	-0.9536	3.9473
5.5	-1.1079	3.8644
6.0	-1.243	3.8022
6.5	-1.3359	3.7709
7.0	-1.3808	3.7679
7.5	-1.3925	3.7829
8.0	-1.3889	3.8076
8.5	-1.3772	3.8401
9.0	-1.3567	3.8836