Project name: 9439bd553e81e44

Chain sequence(s)	A: RDEMRPEVLHMLTKAIIEQHTDALMSDGVTSFASYNMIYAVSEVNQHNIEITAIENTGMEKNIAQPKPIITTQDIPNQVWQAVPCGLILKTEDIAETLSH
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                                          (00:02:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9439bd553e81e44/tmp/folded.pdb                (00:02:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:48)

• Minimal score value: -3.8323
• Maximal score value: 1.0808
• Average score: -1.0956
• Total score value: -109.5563

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	R	A	-3.2542
2	D	A	-3.8323
3	E	A	-3.6930
4	M	A	-2.7225
5	R	A	-3.1594
6	P	A	-2.2422
7	E	A	-2.2964
8	V	A	0.0000
9	L	A	-1.0452
10	H	A	-1.2080
11	M	A	-1.0032
12	L	A	0.0000
13	T	A	0.0000
14	K	A	-1.6962
15	A	A	0.0000
16	I	A	0.0000
17	I	A	-1.5399
18	E	A	-2.8736
19	Q	A	-2.2515
20	H	A	0.0000
21	T	A	-1.5138
22	D	A	-2.4391
23	A	A	-1.4872
24	L	A	0.0000
25	M	A	-0.6840
26	S	A	-1.2401
27	D	A	-1.9711
28	G	A	-0.9933
29	V	A	-0.2425
30	T	A	-0.1536
31	S	A	-0.0014
32	F	A	-0.0045
33	A	A	-0.9648
34	S	A	-0.4324
35	Y	A	-0.6941
36	N	A	-1.3739
37	M	A	0.0000
38	I	A	-0.1104
39	Y	A	0.0000
40	A	A	0.4569
41	V	A	0.0000
42	S	A	-0.7143
43	E	A	-1.4872
44	V	A	-1.3069
45	N	A	-1.9307
46	Q	A	-2.3869
47	H	A	-2.2548
48	N	A	-1.7462
49	I	A	0.0000
50	E	A	-1.2012
51	I	A	0.0000
52	T	A	-0.2372
53	A	A	0.1766
54	I	A	0.6501
55	E	A	-0.8595
56	N	A	-1.3838
57	T	A	-1.0168
58	G	A	-1.0632
59	M	A	-1.0145
60	E	A	-2.7245
61	K	A	-2.7082
62	N	A	-2.0677
63	I	A	-0.4307
64	A	A	-0.3862
65	Q	A	-0.5073
66	P	A	-0.7579
67	K	A	-1.2981
68	P	A	0.0000
69	I	A	0.0371
70	I	A	0.0000
71	T	A	-0.9491
72	T	A	-1.8334
73	Q	A	-1.9459
74	D	A	-1.8964
75	I	A	0.0000
76	P	A	-1.6299
77	N	A	-2.7941
78	Q	A	-2.1431
79	V	A	-1.6322
80	W	A	0.0000
81	Q	A	-1.9626
82	A	A	-1.5743
83	V	A	0.0000
84	P	A	-0.6971
85	C	A	0.1007
86	G	A	0.0869
87	L	A	0.6745
88	I	A	1.0808
89	L	A	0.0000
90	K	A	-1.7091
91	T	A	0.0000
92	E	A	-3.1285
93	D	A	-2.7778
94	I	A	0.0000
95	A	A	-1.9637
96	E	A	-2.8142
97	T	A	-1.7722
98	L	A	-0.7188
99	S	A	-1.0159
100	H	A	-1.2540

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	-0.6109	2.1928
4.5	-0.7161	2.1412
5.0	-0.8498	2.0582
5.5	-0.9877	1.956
6.0	-1.1058	1.8873
6.5	-1.1879	1.8725
7.0	-1.2332	1.871
7.5	-1.2536	1.8787
8.0	-1.261	1.8922
8.5	-1.2592	1.9975
9.0	-1.2463	2.1922