Project name: pI5.42benchmark

Chain sequence(s)	A: DNEEIKEMLEKAIKEVKEMLEKMIKEIKCMLENGEDSKKILEKAKEMAEKILKMVIELAEKILCKAGNEEIKKMLEKAIEKVKEMLEKMIKEIKCMLENGEDSEKILKKAKEMAEKILKMVIELAEEILCKLGVGG
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                                          (00:10:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/df56a5a8fb62750/tmp/folded.pdb                (00:10:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:11)

• Minimal score value: -4.5029
• Maximal score value: 0.0
• Average score: -2.1872
• Total score value: -297.4544

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	D	A	-3.6702
2	N	A	-3.4040
3	E	A	-4.0715
4	E	A	-4.5029
5	I	A	0.0000
6	K	A	-3.8019
7	E	A	-4.1441
8	M	A	-2.8665
9	L	A	0.0000
10	E	A	-3.3875
11	K	A	-3.2108
12	A	A	0.0000
13	I	A	-2.3848
14	K	A	-3.4859
15	E	A	-3.0988
16	V	A	0.0000
17	K	A	-3.9414
18	E	A	-3.8931
19	M	A	-2.8551
20	L	A	0.0000
21	E	A	-4.1061
22	K	A	-3.4841
23	M	A	0.0000
24	I	A	0.0000
25	K	A	-3.0165
26	E	A	-2.5384
27	I	A	0.0000
28	K	A	-2.4509
29	C	A	-1.6763
30	M	A	0.0000
31	L	A	-2.6093
32	E	A	-2.9858
33	N	A	-2.6551
34	G	A	-2.2054
35	E	A	-2.5780
36	D	A	-2.7090
37	S	A	-2.7498
38	K	A	-3.6604
39	K	A	-3.6441
40	I	A	0.0000
41	L	A	-2.8953
42	E	A	-3.9093
43	K	A	-3.3194
44	A	A	0.0000
45	K	A	-3.7806
46	E	A	-3.7887
47	M	A	0.0000
48	A	A	0.0000
49	E	A	-4.0905
50	K	A	-3.1765
51	I	A	0.0000
52	L	A	-2.3070
53	K	A	-2.6412
54	M	A	-1.6245
55	V	A	-1.1532
56	I	A	-1.5420
57	E	A	-1.9686
58	L	A	0.0000
59	A	A	0.0000
60	E	A	-2.7383
61	K	A	-2.1762
62	I	A	0.0000
63	L	A	-1.9610
64	C	A	-0.9225
65	K	A	-2.2126
66	A	A	-2.0644
67	G	A	-1.4493
68	N	A	-2.5483
69	E	A	-3.6269
70	E	A	-4.0614
71	I	A	0.0000
72	K	A	-3.8017
73	K	A	-4.1082
74	M	A	-3.0774
75	L	A	0.0000
76	E	A	-4.1045
77	K	A	-3.7320
78	A	A	0.0000
79	I	A	-2.7471
80	E	A	-3.9304
81	K	A	-3.4491
82	V	A	0.0000
83	K	A	-4.1064
84	E	A	-3.8921
85	M	A	-2.7380
86	L	A	0.0000
87	E	A	-3.6687
88	K	A	-2.9064
89	M	A	0.0000
90	I	A	-2.0882
91	K	A	-2.2921
92	E	A	-2.0322
93	I	A	0.0000
94	K	A	-1.9781
95	C	A	-1.4362
96	M	A	-2.1492
97	L	A	-2.5129
98	E	A	-2.9245
99	N	A	-2.7474
100	G	A	-2.4305
101	E	A	-3.0822
102	D	A	-3.6236
103	S	A	-3.2583
104	E	A	-4.0370
105	K	A	-3.9122
106	I	A	0.0000
107	L	A	-3.1172
108	K	A	-3.8388
109	K	A	-3.1511
110	A	A	0.0000
111	K	A	-3.7954
112	E	A	-3.2623
113	M	A	0.0000
114	A	A	0.0000
115	E	A	-3.9549
116	K	A	-3.0798
117	I	A	0.0000
118	L	A	-2.2859
119	K	A	-2.7357
120	M	A	-1.8626
121	V	A	-1.3868
122	I	A	-1.8761
123	E	A	-2.7890
124	L	A	-1.8369
125	A	A	0.0000
126	E	A	-3.2666
127	E	A	-2.8169
128	I	A	0.0000
129	L	A	0.0000
130	C	A	-1.3699
131	K	A	-2.2815
132	L	A	-1.5513
133	G	A	-0.9313
134	V	A	-1.4945
135	G	A	-1.4404
136	G	A	-0.8175

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	-2.2557	0.0
4.5	-2.4281	0.0
5.0	-2.667	0.0
5.5	-2.9184	0.0
6.0	-3.1097	0.0
6.5	-3.1813	0.0
7.0	-3.118	0.0
7.5	-2.9515	0.0
8.0	-2.7281	0.0
8.5	-2.4786	0.2352
9.0	-2.2176	0.5694