Project name: be53d7bafdf894c

Chain sequence(s)	A: SASASLGASVNFTCTLSSGHNKYAIAWHQQQPEKGPRYLMKLNSDGSHYKGDGIPDRFSGSSFGAERYLFISSLQSEDEADYYCQTWGTGIHVFGTGTRVTVL
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/be53d7bafdf894c/tmp/folded.pdb                (00:01:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)

• Minimal score value: -3.2752
• Maximal score value: 2.4565
• Average score: -0.5431
• Total score value: -55.944

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	-1.0331
2	A	A	-0.8546
3	S	A	-0.0625
4	A	A	0.4651
5	S	A	0.9540
6	L	A	1.3327
7	G	A	-0.0029
8	A	A	0.1693
9	S	A	-0.3161
10	V	A	-0.4597
11	N	A	-0.9144
12	F	A	0.0000
13	T	A	-0.3486
14	C	A	0.0000
15	T	A	-0.4511
16	L	A	0.0000
17	S	A	-0.8682
18	S	A	-1.0103
19	G	A	-1.4557
20	H	A	-1.9538
21	N	A	-2.6020
22	K	A	-2.7822
23	Y	A	-1.2499
24	A	A	-1.0076
25	I	A	0.0000
26	A	A	0.0000
27	W	A	0.0000
28	H	A	-0.3657
29	Q	A	-1.3043
30	Q	A	-2.1320
31	Q	A	-2.5002
32	P	A	-2.1427
33	E	A	-3.0117
34	K	A	-3.2752
35	G	A	-2.2365
36	P	A	-1.7090
37	R	A	-1.6361
38	Y	A	-0.9142
39	L	A	0.0000
40	M	A	0.0000
41	K	A	-0.7804
42	L	A	0.0000
43	N	A	-1.5478
44	S	A	-1.8849
45	D	A	-2.2560
46	G	A	-1.1291
47	S	A	-1.0476
48	H	A	-1.0768
49	Y	A	-0.2576
50	K	A	-1.9162
51	G	A	0.0000
52	D	A	-2.2924
53	G	A	-1.7817
54	I	A	0.0000
55	P	A	-1.6354
56	D	A	-2.2563
57	R	A	-1.1791
58	F	A	0.0000
59	S	A	-0.6510
60	G	A	-0.3869
61	S	A	-0.2153
62	S	A	-0.2314
63	F	A	0.9925
64	G	A	-0.6592
65	A	A	-1.0467
66	E	A	-0.3625
67	R	A	0.0000
68	Y	A	0.1415
69	L	A	0.0000
70	F	A	0.1921
71	I	A	0.0000
72	S	A	-0.6609
73	S	A	-0.4154
74	L	A	0.0000
75	Q	A	-0.8934
76	S	A	-0.9049
77	E	A	-1.9090
78	D	A	0.0000
79	E	A	-1.8572
80	A	A	0.0000
81	D	A	-1.4772
82	Y	A	0.0000
83	Y	A	0.0331
84	C	A	0.0000
85	Q	A	0.8913
86	T	A	0.9861
87	W	A	1.1630
88	G	A	0.5457
89	T	A	0.1628
90	G	A	0.3015
91	I	A	1.8703
92	H	A	1.1501
93	V	A	2.3208
94	F	A	2.4565
95	G	A	1.0068
96	T	A	0.1786
97	G	A	-0.4277
98	T	A	-1.0785
99	R	A	-2.1572
100	V	A	0.0000
101	T	A	-0.3087
102	V	A	0.3500
103	L	A	1.6769

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	-0.4865	4.4847
4.5	-0.5362	4.4872
5.0	-0.5904	4.4945
5.5	-0.6403	4.5136
6.0	-0.676	4.5541
6.5	-0.6907	4.615
7.0	-0.6863	4.6747
7.5	-0.6704	4.7124
8.0	-0.6465	4.7291
8.5	-0.6151	4.7351
9.0	-0.5766	4.737