Project name: 78bc629fa38d12

Chain sequence(s)	A: SSIEEVKKMLEDMIKEVEEILKKGESSEKILCKVREMIEKILKKVEKDGQDACMIQEVREMLNKMIEEVEKKLKKGESSSVILCDVKEMAKKILDKVEKQSSS
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/78bc629fa38d12/tmp/folded.pdb                 (00:04:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:23)

• Minimal score value: -4.2058
• Maximal score value: 0.1962
• Average score: -2.0532
• Total score value: -211.4793

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	S	A	-1.1348
2	S	A	-1.6705
3	I	A	-2.1508
4	E	A	-3.2672
5	E	A	-3.0236
6	V	A	0.0000
7	K	A	-3.5432
8	K	A	-3.5373
9	M	A	-2.6224
10	L	A	0.0000
11	E	A	-3.2480
12	D	A	-3.1515
13	M	A	0.0000
14	I	A	-2.2277
15	K	A	-3.3639
16	E	A	-3.0400
17	V	A	0.0000
18	E	A	-3.0103
19	E	A	-3.8033
20	I	A	0.0000
21	L	A	0.0000
22	K	A	-3.6832
23	K	A	-3.5357
24	G	A	-2.7117
25	E	A	-2.7236
26	S	A	-1.8038
27	S	A	-2.0475
28	E	A	-2.5284
29	K	A	-2.4690
30	I	A	0.0000
31	L	A	-1.7410
32	C	A	-1.4846
33	K	A	-2.2196
34	V	A	0.0000
35	R	A	-3.4210
36	E	A	-3.5447
37	M	A	-2.7862
38	I	A	0.0000
39	E	A	-4.2058
40	K	A	-3.4905
41	I	A	0.0000
42	L	A	0.0000
43	K	A	-3.6285
44	K	A	-3.2863
45	V	A	0.0000
46	E	A	-4.1616
47	K	A	-3.7039
48	D	A	-3.0606
49	G	A	-2.5524
50	Q	A	-2.4415
51	D	A	-2.3450
52	A	A	-1.2037
53	C	A	-0.5816
54	M	A	0.0000
55	I	A	-2.1177
56	Q	A	-2.4886
57	E	A	-2.5284
58	V	A	0.0000
59	R	A	-3.3036
60	E	A	-3.2638
61	M	A	-2.4526
62	L	A	0.0000
63	N	A	-3.2370
64	K	A	-3.0123
65	M	A	0.0000
66	I	A	-2.1912
67	E	A	-3.0979
68	E	A	-2.8692
69	V	A	0.0000
70	E	A	-3.1640
71	K	A	-3.4453
72	K	A	-3.0588
73	L	A	-2.8846
74	K	A	-3.5390
75	K	A	-3.5324
76	G	A	-2.6337
77	E	A	-2.2023
78	S	A	-0.8801
79	S	A	-0.7363
80	S	A	-0.2634
81	V	A	0.1962
82	I	A	0.0000
83	L	A	-0.3493
84	C	A	-0.1269
85	D	A	-1.2214
86	V	A	0.0000
87	K	A	-2.5872
88	E	A	-3.0773
89	M	A	-2.4953
90	A	A	0.0000
91	K	A	-3.8075
92	K	A	-3.3325
93	I	A	0.0000
94	L	A	-3.0004
95	D	A	-3.6739
96	K	A	-2.9736
97	V	A	0.0000
98	E	A	-3.7911
99	K	A	-3.4000
100	Q	A	-2.5906
101	S	A	-1.7194
102	S	A	-1.4445
103	S	A	-1.0265

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	-2.4022	1.2656
4.5	-2.5636	1.0658
5.0	-2.7703	0.854
5.5	-2.9768	0.6439
6.0	-3.1258	0.4473
6.5	-3.1714	0.2709
7.0	-3.108	0.1119
7.5	-2.9672	0.1204
8.0	-2.7846	0.1616
8.5	-2.58	0.217
9.0	-2.361	0.2856