Project name: 459326ef0578fe7

Chain sequence(s)	A: GAPGERIILSCTGSEFNIGAGYDVHWYQQFPGTAPRLLIYDNTNRPSGVPDRFSGSKSGTSASLAISGLQADDEAYYYCQSYDTSQSGPLWVFGGGTKLTVL
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                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/459326ef0578fe7/tmp/folded.pdb                (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)

• Minimal score value: -2.6373
• Maximal score value: 2.0789
• Average score: -0.5135
• Total score value: -52.3788

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	G	A	-0.6221
2	A	A	-0.4839
3	P	A	-1.1096
4	G	A	-1.9601
5	E	A	-2.6373
6	R	A	-2.4520
7	I	A	-0.5243
8	I	A	0.8500
9	L	A	0.0000
10	S	A	0.1003
11	C	A	-0.0976
12	T	A	-0.4352
13	G	A	-0.5641
14	S	A	-0.7654
15	E	A	-1.3583
16	F	A	0.3623
17	N	A	0.1701
18	I	A	0.0000
19	G	A	-1.0796
20	A	A	-0.4388
21	G	A	-0.6338
22	Y	A	-0.5652
23	D	A	-1.4106
24	V	A	0.0000
25	H	A	-0.6447
26	W	A	0.0000
27	Y	A	-0.1267
28	Q	A	0.0000
29	Q	A	-0.0059
30	F	A	0.8663
31	P	A	0.4536
32	G	A	-0.0967
33	T	A	-0.0303
34	A	A	-0.2574
35	P	A	-0.6128
36	R	A	-1.3813
37	L	A	-0.4358
38	L	A	0.0000
39	I	A	0.0000
40	Y	A	-1.1854
41	D	A	-2.1972
42	N	A	-1.7508
43	T	A	-1.5149
44	N	A	-1.8745
45	R	A	-1.7214
46	P	A	-0.6488
47	S	A	-0.8814
48	G	A	-0.8497
49	V	A	-0.9770
50	P	A	-1.3557
51	D	A	-2.2665
52	R	A	-1.6734
53	F	A	0.0000
54	S	A	-0.8437
55	G	A	-0.7250
56	S	A	-0.9926
57	K	A	-1.2304
58	S	A	-0.8699
59	G	A	-1.1700
60	T	A	-0.9243
61	S	A	-0.6587
62	A	A	0.0000
63	S	A	-0.0898
64	L	A	0.0000
65	A	A	0.0014
66	I	A	0.0000
67	S	A	-1.8081
68	G	A	-1.8437
69	L	A	0.0000
70	Q	A	-1.9148
71	A	A	-1.4004
72	D	A	-2.1565
73	D	A	0.0000
74	E	A	-1.5346
75	A	A	0.0000
76	Y	A	-0.1563
77	Y	A	0.0000
78	Y	A	-0.1253
79	C	A	0.0000
80	Q	A	0.6015
81	S	A	0.0000
82	Y	A	1.5130
83	D	A	0.6399
84	T	A	0.0062
85	S	A	-0.5605
86	Q	A	-1.2417
87	S	A	-0.9073
88	G	A	-0.5084
89	P	A	0.3322
90	L	A	1.1946
91	W	A	2.0789
92	V	A	1.6817
93	F	A	1.2563
94	G	A	0.0523
95	G	A	-0.5084
96	G	A	-0.6073
97	T	A	-0.9400
98	K	A	-1.6252
99	L	A	0.0000
100	T	A	-0.5977
101	V	A	-0.3119
102	L	A	1.3393

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	0.1655	5.1888
4.5	0.1022	5.1758
5.0	0.0293	5.1616
5.5	-0.0451	5.1471
6.0	-0.1138	5.1324
6.5	-0.1698	5.1178
7.0	-0.2115	5.1032
7.5	-0.2429	5.0889
8.0	-0.2672	5.0756
8.5	-0.2829	5.0645
9.0	-0.2867	5.0568