Project name: 1372

Chain sequence(s)	A: SGQEIKNMLQKAIEEVREMLEKMIEEIGCMLKNGASSEEILKKAEEMAKEILEMVRKLAEEILCEAKNERIKEMLEEAIKKVEEMLKNMIKEIGCMLKNGASSEEILEKAREMAEEILKMVESLANEILCELGIGE
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                                          (00:07:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/17939f8c3f6170d/tmp/folded.pdb                (00:07:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:10)

• Minimal score value: -4.9307
• Maximal score value: 0.0
• Average score: -2.2684
• Total score value: -308.5046

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	-1.4797
2	G	A	-1.9115
3	Q	A	-2.6628
4	E	A	-3.3795
5	I	A	0.0000
6	K	A	-2.9151
7	N	A	-3.3013
8	M	A	-2.8472
9	L	A	0.0000
10	Q	A	-3.3429
11	K	A	-3.5200
12	A	A	-3.0287
13	I	A	0.0000
14	E	A	-3.9011
15	E	A	-3.7580
16	V	A	0.0000
17	R	A	-4.4966
18	E	A	-4.4396
19	M	A	-3.4486
20	L	A	0.0000
21	E	A	-4.9307
22	K	A	-4.1329
23	M	A	0.0000
24	I	A	0.0000
25	E	A	-3.3353
26	E	A	-2.4853
27	I	A	0.0000
28	G	A	0.0000
29	C	A	-1.3539
30	M	A	-1.5449
31	L	A	-1.7222
32	K	A	-2.3503
33	N	A	-2.1829
34	G	A	-1.6760
35	A	A	-1.4922
36	S	A	-1.5342
37	S	A	-1.8921
38	E	A	-3.1486
39	E	A	-3.1425
40	I	A	0.0000
41	L	A	-2.6717
42	K	A	-3.6683
43	K	A	-3.2993
44	A	A	0.0000
45	E	A	-4.3104
46	E	A	-4.1098
47	M	A	-3.3238
48	A	A	0.0000
49	K	A	-4.3501
50	E	A	-3.9629
51	I	A	0.0000
52	L	A	-3.0974
53	E	A	-3.7543
54	M	A	-2.8464
55	V	A	-2.7469
56	R	A	-4.1511
57	K	A	-3.9380
58	L	A	-2.8909
59	A	A	0.0000
60	E	A	-3.9039
61	E	A	-3.3079
62	I	A	0.0000
63	L	A	-2.9126
64	C	A	-1.6438
65	E	A	-2.4679
66	A	A	-2.6262
67	K	A	-2.8831
68	N	A	-3.5057
69	E	A	-4.2499
70	R	A	-4.4845
71	I	A	0.0000
72	K	A	-4.4271
73	E	A	-4.2586
74	M	A	-3.3196
75	L	A	0.0000
76	E	A	-3.8291
77	E	A	-3.4109
78	A	A	-2.6115
79	I	A	0.0000
80	K	A	-3.5584
81	K	A	-3.1408
82	V	A	0.0000
83	E	A	-3.4718
84	E	A	-3.6627
85	M	A	-2.6683
86	L	A	0.0000
87	K	A	-3.8811
88	N	A	-2.8376
89	M	A	0.0000
90	I	A	-2.2357
91	K	A	-2.5749
92	E	A	-1.8146
93	I	A	0.0000
94	G	A	-1.3749
95	C	A	-1.0309
96	M	A	-1.3709
97	L	A	-1.6241
98	K	A	-2.4298
99	N	A	-2.1098
100	G	A	-1.4835
101	A	A	-1.5052
102	S	A	-1.6147
103	S	A	-2.0333
104	E	A	-3.1892
105	E	A	-3.4592
106	I	A	0.0000
107	L	A	-3.0627
108	E	A	-4.1990
109	K	A	-3.5241
110	A	A	0.0000
111	R	A	-4.8604
112	E	A	-4.3312
113	M	A	-3.2265
114	A	A	0.0000
115	E	A	-4.5482
116	E	A	-3.8489
117	I	A	0.0000
118	L	A	-2.7509
119	K	A	-2.9598
120	M	A	-1.8160
121	V	A	-1.8374
122	E	A	-2.5382
123	S	A	-1.7483
124	L	A	-1.4503
125	A	A	0.0000
126	N	A	-2.6237
127	E	A	-2.8043
128	I	A	0.0000
129	L	A	0.0000
130	C	A	-1.5516
131	E	A	-2.3726
132	L	A	-1.1806
133	G	A	-0.9751
134	I	A	-1.1139
135	G	A	-1.6974
136	E	A	-2.0919

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	-2.2585	0.8062
4.5	-2.4368	0.5731
5.0	-2.6973	0.2028
5.5	-2.9844	0.0
6.0	-3.2283	0.0
6.5	-3.3683	0.0
7.0	-3.3772	0.0
7.5	-3.2804	0.0
8.0	-3.1275	0.0
8.5	-2.9529	0.0803
9.0	-2.7726	0.3824