Project name: 4027

Chain sequence(s)	A: KGKEIESMLNEAIEKVKKMLEEMIKEIECMLKKGESSDKILKKAEEMAKQILDMVIGLANKILCEAKDENIGKMLQEAIDSVEKMLKEMIKEIECMLKKGESSEKILEKAREMAEKILDMVINLANKILCELGVGK
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                                          (00:08:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7d2cf88fd140ee3/tmp/folded.pdb                (00:08:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:44)

• Minimal score value: -4.0432
• Maximal score value: 0.0
• Average score: -1.9375
• Total score value: -263.5027

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	K	A	-3.1448
2	G	A	-2.7459
3	K	A	-3.3869
4	E	A	-3.6192
5	I	A	0.0000
6	E	A	-2.5998
7	S	A	-2.3125
8	M	A	-2.0684
9	L	A	0.0000
10	N	A	-2.3119
11	E	A	-2.7899
12	A	A	0.0000
13	I	A	-1.9480
14	E	A	-3.1710
15	K	A	-2.9381
16	V	A	0.0000
17	K	A	-3.5583
18	K	A	-3.5534
19	M	A	-2.6207
20	L	A	0.0000
21	E	A	-3.7851
22	E	A	-3.4696
23	M	A	0.0000
24	I	A	0.0000
25	K	A	-2.8550
26	E	A	-2.3662
27	I	A	0.0000
28	E	A	-2.2181
29	C	A	-1.7181
30	M	A	0.0000
31	L	A	-2.2558
32	K	A	-2.8329
33	K	A	-2.9410
34	G	A	-2.2190
35	E	A	-2.4135
36	S	A	-1.8587
37	S	A	-2.3818
38	D	A	-3.2594
39	K	A	-3.2939
40	I	A	0.0000
41	L	A	-2.8020
42	K	A	-3.6425
43	K	A	-3.1657
44	A	A	0.0000
45	E	A	-3.5278
46	E	A	-3.6131
47	M	A	-2.7779
48	A	A	0.0000
49	K	A	-3.8139
50	Q	A	-2.8278
51	I	A	0.0000
52	L	A	-1.8903
53	D	A	-2.2724
54	M	A	-1.1190
55	V	A	-0.7461
56	I	A	-0.6521
57	G	A	-0.8637
58	L	A	-0.8660
59	A	A	0.0000
60	N	A	-1.7208
61	K	A	-1.9921
62	I	A	0.0000
63	L	A	-1.7859
64	C	A	-1.0898
65	E	A	-2.3715
66	A	A	0.0000
67	K	A	-2.4861
68	D	A	-2.9211
69	E	A	-3.4259
70	N	A	-3.4027
71	I	A	0.0000
72	G	A	-2.8268
73	K	A	-3.3948
74	M	A	-2.6146
75	L	A	0.0000
76	Q	A	-2.7782
77	E	A	-3.1174
78	A	A	-1.8411
79	I	A	-1.9044
80	D	A	-2.5186
81	S	A	-2.1543
82	V	A	0.0000
83	E	A	-3.6025
84	K	A	-3.3751
85	M	A	-2.5358
86	L	A	0.0000
87	K	A	-3.8216
88	E	A	-3.4913
89	M	A	0.0000
90	I	A	0.0000
91	K	A	-3.0406
92	E	A	-2.5039
93	I	A	0.0000
94	E	A	-2.4650
95	C	A	-1.8577
96	M	A	-2.1632
97	L	A	-2.3260
98	K	A	-2.8968
99	K	A	-2.9436
100	G	A	-2.2074
101	E	A	-2.3268
102	S	A	-1.7855
103	S	A	-2.2822
104	E	A	-3.2078
105	K	A	-3.3190
106	I	A	0.0000
107	L	A	-2.9044
108	E	A	-3.9137
109	K	A	-3.3411
110	A	A	0.0000
111	R	A	-4.0432
112	E	A	-3.7543
113	M	A	0.0000
114	A	A	0.0000
115	E	A	-3.9725
116	K	A	-2.9928
117	I	A	0.0000
118	L	A	-2.0043
119	D	A	-2.4874
120	M	A	-1.2128
121	V	A	-0.8052
122	I	A	-0.9165
123	N	A	-1.4446
124	L	A	-1.0105
125	A	A	0.0000
126	N	A	-1.8333
127	K	A	-1.8066
128	I	A	0.0000
129	L	A	-1.5576
130	C	A	-1.1982
131	E	A	-2.0949
132	L	A	-1.3709
133	G	A	-1.2798
134	V	A	0.0000
135	G	A	-1.9668
136	K	A	-1.8762

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	-2.0573	0.3965
4.5	-2.1963	0.2535
5.0	-2.3797	0.0923
5.5	-2.5684	0.0
6.0	-2.7085	0.0
6.5	-2.7536	0.0
7.0	-2.6941	0.0
7.5	-2.5574	0.0
8.0	-2.3779	0.0
8.5	-2.1766	0.0204
9.0	-1.961	0.3468