Project name: 5E--

Chain sequence(s)	A: AARVEQTPTTTTKEAGESLTINCVLKGSNCALDSTYWYFTKKGATKKARLSTGGRYSDTKNTASKSFSLRISDLRVEDSGTYHCEAKSYTAGLGGSCSRTRYSEGGGTILTVKP
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                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/535db11659fcc8/tmp/folded.pdb                 (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)

• Minimal score value: -3.0324
• Maximal score value: 0.8727
• Average score: -1.0392
• Total score value: -118.4692

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	A	A	-0.7230
2	A	A	-1.9469
3	R	A	-2.9899
4	V	A	0.0000
5	E	A	-2.3330
6	Q	A	0.0000
7	T	A	-0.5390
8	P	A	-0.2841
9	T	A	-0.1602
10	T	A	0.3272
11	T	A	0.1033
12	T	A	-0.6549
13	K	A	-1.9073
14	E	A	-3.0324
15	A	A	-2.5647
16	G	A	-2.5793
17	E	A	-2.7720
18	S	A	-2.0605
19	L	A	0.0000
20	T	A	-0.9962
21	I	A	0.0000
22	N	A	-1.0687
23	C	A	0.0000
24	V	A	-1.3251
25	L	A	0.0000
26	K	A	-2.3547
27	G	A	-1.7040
28	S	A	-1.5737
29	N	A	-1.4981
30	C	A	0.0000
31	A	A	-0.4906
32	L	A	0.0000
33	D	A	-1.1593
34	S	A	-0.5171
35	T	A	-0.6184
36	Y	A	-0.3541
37	W	A	0.0000
38	Y	A	-1.0403
39	F	A	0.0000
40	T	A	-2.1233
41	K	A	-2.8494
42	K	A	-2.5018
43	G	A	-1.8302
44	A	A	-1.8876
45	T	A	-1.7166
46	K	A	-2.5456
47	K	A	-2.5631
48	A	A	-1.9819
49	R	A	-1.9370
50	L	A	-0.8748
51	S	A	-0.7730
52	T	A	-1.0338
53	G	A	-0.9744
54	G	A	-0.8861
55	R	A	-1.4615
56	Y	A	-1.3302
57	S	A	-1.4979
58	D	A	-1.8968
59	T	A	-1.7808
60	K	A	-2.2879
61	N	A	-1.9571
62	T	A	-1.2195
63	A	A	-0.6435
64	S	A	-0.8782
65	K	A	-1.2781
66	S	A	-1.2492
67	F	A	0.0000
68	S	A	-1.3913
69	L	A	0.0000
70	R	A	-1.9864
71	I	A	0.0000
72	S	A	-2.0587
73	D	A	-2.9127
74	L	A	0.0000
75	R	A	-2.4716
76	V	A	-1.0531
77	E	A	-1.9366
78	D	A	0.0000
79	S	A	-1.3248
80	G	A	0.0000
81	T	A	-0.4978
82	Y	A	0.0000
83	H	A	-0.6990
84	C	A	0.0000
85	E	A	-0.7832
86	A	A	0.0000
87	K	A	-0.7697
88	S	A	0.0000
89	Y	A	-0.9369
90	T	A	-1.1467
91	A	A	-0.5945
92	G	A	-0.2080
93	L	A	0.8727
94	G	A	-0.0435
95	G	A	-0.5059
96	S	A	-0.5501
97	C	A	-0.3561
98	S	A	-1.0349
99	R	A	-2.0751
100	T	A	-1.6133
101	R	A	-2.1102
102	Y	A	-0.6547
103	S	A	0.0000
104	E	A	-1.8660
105	G	A	0.0000
106	G	A	-1.2411
107	G	A	0.0000
108	T	A	0.0000
109	I	A	0.6728
110	L	A	0.0000
111	T	A	-0.8052
112	V	A	0.0000
113	K	A	-2.1941
114	P	A	-1.4172

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	-1.3359	1.3278
4.5	-1.3865	1.3278
5.0	-1.4455	1.3278
5.5	-1.4979	1.3278
6.0	-1.5271	1.3278
6.5	-1.5214	1.3278
7.0	-1.4827	1.346
7.5	-1.4236	1.4479
8.0	-1.3547	1.5523
8.5	-1.2799	1.6572
9.0	-1.2	1.7611