Project name: 4429a50ec4311c1

Chain sequence(s)	A: TQSPGTLSLSPGDGATLSCRASQSVSSNNLAWYQQKPGQAPRLLIYGASTRATGIPDRFSGRGSGTDFTLTISSLQPEDFATYYCLQYNSYPYTFGQGTNLEIK
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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4429a50ec4311c1/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:34)

• Minimal score value: -3.0956
• Maximal score value: 1.697
• Average score: -0.6245
• Total score value: -64.9469

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	T	A	-1.1317
2	Q	A	0.0000
3	S	A	-0.9409
4	P	A	-0.6376
5	G	A	-0.8943
6	T	A	-0.6253
7	L	A	-0.2508
8	S	A	-0.3774
9	L	A	-0.4001
10	S	A	-0.6926
11	P	A	-0.9515
12	G	A	-1.2139
13	D	A	-1.3385
14	G	A	-1.1468
15	A	A	0.0000
16	T	A	-0.2513
17	L	A	0.0000
18	S	A	-1.2268
19	C	A	0.0000
20	R	A	-2.8272
21	A	A	-1.7798
22	S	A	-1.4931
23	Q	A	-1.9562
24	S	A	-1.5504
25	V	A	0.0000
26	S	A	-1.0947
27	S	A	-1.5076
28	N	A	-1.4891
29	N	A	-0.8931
30	L	A	0.0000
31	A	A	0.0000
32	W	A	0.0000
33	Y	A	0.3888
34	Q	A	0.0000
35	Q	A	-1.1706
36	K	A	-1.6545
37	P	A	-1.1635
38	G	A	-1.3683
39	Q	A	-1.9037
40	A	A	-1.1174
41	P	A	-1.0064
42	R	A	-0.9184
43	L	A	0.1850
44	L	A	0.0000
45	I	A	0.0000
46	Y	A	0.1427
47	G	A	-0.8420
48	A	A	0.0000
49	S	A	-1.0670
50	T	A	-0.6861
51	R	A	-1.0464
52	A	A	-0.3599
53	T	A	-0.4001
54	G	A	-0.7818
55	I	A	-0.8098
56	P	A	-1.2091
57	D	A	-2.1633
58	R	A	-1.3475
59	F	A	0.0000
60	S	A	-1.1977
61	G	A	0.0000
62	R	A	-2.2292
63	G	A	-2.1444
64	S	A	-1.7506
65	G	A	-1.4247
66	T	A	-2.1050
67	D	A	-3.0956
68	F	A	0.0000
69	T	A	-1.4281
70	L	A	0.0000
71	T	A	-0.5866
72	I	A	0.0000
73	S	A	-1.0957
74	S	A	-1.1999
75	L	A	0.0000
76	Q	A	-1.4625
77	P	A	-1.1396
78	E	A	-1.9360
79	D	A	0.0000
80	F	A	-0.5552
81	A	A	0.0000
82	T	A	-0.6771
83	Y	A	0.0000
84	Y	A	0.2832
85	C	A	0.0000
86	L	A	0.9633
87	Q	A	0.4799
88	Y	A	0.4752
89	N	A	-0.6461
90	S	A	0.3464
91	Y	A	1.3570
92	P	A	1.1911
93	Y	A	1.6970
94	T	A	1.2555
95	F	A	1.5415
96	G	A	-0.1245
97	Q	A	-0.9713
98	G	A	0.0000
99	T	A	0.0000
100	N	A	-0.7912
101	L	A	0.0000
102	E	A	-0.5951
103	I	A	0.5951
104	K	A	-1.0060

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	-0.2824	3.7861
4.5	-0.3193	3.7861
5.0	-0.3638	3.7861
5.5	-0.4093	3.7861
6.0	-0.4496	3.7861
6.5	-0.4809	3.786
7.0	-0.5032	3.786
7.5	-0.5188	3.786
8.0	-0.5299	3.786
8.5	-0.5361	3.7858
9.0	-0.536	3.7852