Project name: 4HB46

Chain sequence(s)	A: EIKKMLEKAIKKVKEMLEKMIKEIKCMLENGEDSEKILKKAKEMAEKILKMVIELAEKILCKAGNEEIKKMLEKAIKKVKEMLEKMIKEIKCMLENGEDSEKILKKAKEMAEKILKMVIELAEKILCK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:12:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cce00a1ee9e85a1/tmp/folded.pdb                (00:12:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:50)

• Minimal score value: -4.2227
• Maximal score value: 0.0
• Average score: -2.2327
• Total score value: -285.7842

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	E	A	-3.1169
2	I	A	-2.5835
3	K	A	-3.5878
4	K	A	-3.7807
5	M	A	-2.7818
6	L	A	0.0000
7	E	A	-3.5434
8	K	A	-3.6013
9	A	A	0.0000
10	I	A	-2.3074
11	K	A	-3.3518
12	K	A	-3.2450
13	V	A	0.0000
14	K	A	-4.1377
15	E	A	-4.0069
16	M	A	-3.0340
17	L	A	0.0000
18	E	A	-4.2130
19	K	A	-3.8171
20	M	A	0.0000
21	I	A	-2.5935
22	K	A	-3.1497
23	E	A	-2.6136
24	I	A	0.0000
25	K	A	-2.5194
26	C	A	-1.6123
27	M	A	0.0000
28	L	A	-2.7525
29	E	A	-2.9674
30	N	A	-2.7665
31	G	A	-2.4522
32	E	A	-3.0889
33	D	A	-3.4590
34	S	A	-3.2601
35	E	A	-3.9931
36	K	A	-3.8189
37	I	A	0.0000
38	L	A	0.0000
39	K	A	-3.4563
40	K	A	-3.1482
41	A	A	0.0000
42	K	A	-3.7293
43	E	A	-3.6242
44	M	A	-2.9288
45	A	A	0.0000
46	E	A	-4.1816
47	K	A	-3.3252
48	I	A	0.0000
49	L	A	-2.4451
50	K	A	-2.9353
51	M	A	0.0000
52	V	A	-1.4456
53	I	A	-1.8628
54	E	A	-2.6724
55	L	A	0.0000
56	A	A	0.0000
57	E	A	-3.0990
58	K	A	-2.3654
59	I	A	0.0000
60	L	A	-2.2824
61	C	A	-1.2277
62	K	A	-2.1927
63	A	A	-2.1511
64	G	A	-1.6988
65	N	A	-2.8068
66	E	A	-3.5725
67	E	A	-3.5952
68	I	A	0.0000
69	K	A	-4.0534
70	K	A	-3.9498
71	M	A	-2.9056
72	L	A	0.0000
73	E	A	-3.9753
74	K	A	-3.7072
75	A	A	0.0000
76	I	A	-2.6716
77	K	A	-3.8662
78	K	A	-3.6197
79	V	A	0.0000
80	K	A	-4.2227
81	E	A	-4.0788
82	M	A	-2.8884
83	L	A	0.0000
84	E	A	-4.1058
85	K	A	-3.3252
86	M	A	0.0000
87	I	A	-2.4089
88	K	A	-2.6921
89	E	A	-2.2981
90	I	A	0.0000
91	K	A	-2.3232
92	C	A	-1.5526
93	M	A	0.0000
94	L	A	-2.7249
95	E	A	-2.9757
96	N	A	-2.7784
97	G	A	-2.4551
98	E	A	-3.1011
99	D	A	-3.4614
100	S	A	-3.2836
101	E	A	-4.0471
102	K	A	-3.8363
103	I	A	0.0000
104	L	A	0.0000
105	K	A	-3.5441
106	K	A	-3.0730
107	A	A	0.0000
108	K	A	-3.3978
109	E	A	-3.3873
110	M	A	-2.6364
111	A	A	0.0000
112	E	A	-3.8770
113	K	A	-2.8801
114	I	A	0.0000
115	L	A	-2.2327
116	K	A	-2.7288
117	M	A	-1.8264
118	V	A	-1.2775
119	I	A	-1.5747
120	E	A	-2.6143
121	L	A	-1.6391
122	A	A	0.0000
123	E	A	-2.9159
124	K	A	-2.2124
125	I	A	0.0000
126	L	A	-1.2086
127	C	A	-0.6635
128	K	A	-1.8846

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	-2.714	0.0
4.5	-2.8704	0.0
5.0	-3.0781	0.0
5.5	-3.2814	0.0
6.0	-3.4052	0.0
6.5	-3.3907	0.0
7.0	-3.2339	0.0
7.5	-2.9772	0.0
8.0	-2.6683	0.1638
8.5	-2.3354	0.5077
9.0	-1.9932	0.851