Project name: 261db61635722be

Chain sequence(s)	A: MDGEEKTYGGCEGPDAMYVKLISSDGHEFIVKREHALTSGTIKAMLSGPGQFAENETNEVNFREIPSHVLSKVCMYFTYKVRYTNSSTEIPKFPIAPEIALELLMAANFLDC
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                                          (00:02:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/261db61635722be/tmp/folded.pdb                (00:02:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:57)

• Minimal score value: -3.8901
• Maximal score value: 2.3587
• Average score: -0.8293
• Total score value: -92.8842

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	M	A	-0.1808
2	D	A	-2.3698
3	G	A	-2.7655
4	E	A	-3.8901
5	E	A	-3.7647
6	K	A	-2.8853
7	T	A	-1.1899
8	Y	A	0.4754
9	G	A	-0.2961
10	G	A	-0.6769
11	C	A	-1.1429
12	E	A	-2.8369
13	G	A	-2.4766
14	P	A	-1.7819
15	D	A	-2.2909
16	A	A	0.0000
17	M	A	-0.7946
18	Y	A	-0.4361
19	V	A	0.0000
20	K	A	-0.7031
21	L	A	0.0000
22	I	A	-1.8619
23	S	A	0.0000
24	S	A	-3.0481
25	D	A	-3.1474
26	G	A	-2.5767
27	H	A	-2.6911
28	E	A	-2.2305
29	F	A	-0.0075
30	I	A	1.4321
31	V	A	0.4310
32	K	A	-0.8750
33	R	A	-1.4809
34	E	A	-2.0687
35	H	A	-1.2068
36	A	A	0.0000
37	L	A	-0.5614
38	T	A	-0.5759
39	S	A	0.0000
40	G	A	-0.7196
41	T	A	-0.5863
42	I	A	0.0000
43	K	A	-1.3251
44	A	A	-0.4236
45	M	A	-0.6029
46	L	A	-0.7748
47	S	A	-0.5685
48	G	A	-0.4773
49	P	A	-0.2919
50	G	A	-0.4449
51	Q	A	-0.5322
52	F	A	0.6023
53	A	A	-0.6056
54	E	A	-2.1370
55	N	A	-2.1059
56	E	A	-2.6441
57	T	A	-2.1676
58	N	A	0.0000
59	E	A	-1.8833
60	V	A	0.0000
61	N	A	-2.6176
62	F	A	0.0000
63	R	A	-3.4232
64	E	A	-3.1551
65	I	A	0.0000
66	P	A	-1.8758
67	S	A	-1.6681
68	H	A	-1.0887
69	V	A	0.0000
70	L	A	0.0000
71	S	A	-0.4461
72	K	A	0.0949
73	V	A	0.0000
74	C	A	0.0000
75	M	A	0.8582
76	Y	A	0.5838
77	F	A	0.0000
78	T	A	-0.3993
79	Y	A	-0.3269
80	K	A	-0.9080
81	V	A	-0.9035
82	R	A	-1.7194
83	Y	A	-1.2545
84	T	A	-1.0595
85	N	A	-1.6255
86	S	A	-1.2742
87	S	A	-0.8342
88	T	A	-0.9929
89	E	A	-1.6502
90	I	A	-0.5796
91	P	A	-0.9248
92	K	A	-1.5830
93	F	A	-0.3301
94	P	A	-0.3214
95	I	A	0.1293
96	A	A	-0.1613
97	P	A	-0.6780
98	E	A	-1.5096
99	I	A	-0.2015
100	A	A	0.8514
101	L	A	1.7440
102	E	A	0.3489
103	L	A	1.1344
104	L	A	2.3587
105	M	A	1.4432
106	A	A	0.0000
107	A	A	0.5316
108	N	A	-0.3353
109	F	A	0.8583
110	L	A	0.0000
111	D	A	-1.5806
112	C	A	-0.2292

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	-0.1558	4.367
4.5	-0.2738	4.2388
5.0	-0.4269	4.0501
5.5	-0.5882	3.8321
6.0	-0.7295	3.6189
6.5	-0.8251	3.445
7.0	-0.8654	3.3764
7.5	-0.8655	3.3693
8.0	-0.8453	3.3669
8.5	-0.8148	3.3661
9.0	-0.7771	3.3659