Project name: b53035a4b3e40a0

Chain sequence(s)	A: TQSPGTLSLSPGESATLSCRASQSVSSSDLAWYQQQPGQPPRLLIYGTSTRATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGGSPITWTFGQGTTLEIK
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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b53035a4b3e40a0/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)

• Minimal score value: -2.9186
• Maximal score value: 1.9512
• Average score: -0.5791
• Total score value: -61.3891

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	-1.1643
2	Q	A	0.0000
3	S	A	-0.9147
4	P	A	-0.5618
5	G	A	-0.7196
6	T	A	-0.4360
7	L	A	-0.1518
8	S	A	-0.3605
9	L	A	-0.4324
10	S	A	-0.9368
11	P	A	-1.4942
12	G	A	-1.7271
13	E	A	-1.9786
14	S	A	-1.5769
15	A	A	0.0000
16	T	A	-0.1857
17	L	A	0.0000
18	S	A	-1.0998
19	C	A	0.0000
20	R	A	-2.9186
21	A	A	-2.0036
22	S	A	-1.5146
23	Q	A	-1.9668
24	S	A	-1.5765
25	V	A	0.0000
26	S	A	-0.7834
27	S	A	-0.7576
28	S	A	-0.4599
29	D	A	-0.2706
30	L	A	0.0000
31	A	A	0.0000
32	W	A	0.0000
33	Y	A	0.2469
34	Q	A	0.0000
35	Q	A	-1.0675
36	Q	A	-1.5699
37	P	A	-1.0737
38	G	A	-1.3372
39	Q	A	-1.9085
40	P	A	-1.4076
41	P	A	-1.1878
42	R	A	-1.2809
43	L	A	-0.0674
44	L	A	0.0000
45	I	A	0.0000
46	Y	A	0.3664
47	G	A	-0.2473
48	T	A	0.0000
49	S	A	-0.4706
50	T	A	-0.4695
51	R	A	-1.1911
52	A	A	-0.4958
53	T	A	-0.4277
54	G	A	-0.7982
55	I	A	-0.8729
56	P	A	-1.2300
57	D	A	-2.3547
58	R	A	-1.8093
59	F	A	0.0000
60	S	A	-0.8445
61	G	A	0.0000
62	S	A	-0.6773
63	G	A	-1.2411
64	S	A	-1.2864
65	G	A	-1.5138
66	T	A	-2.1796
67	D	A	-2.9107
68	F	A	0.0000
69	T	A	-0.9108
70	L	A	0.0000
71	T	A	-0.4755
72	I	A	0.0000
73	S	A	-1.8194
74	R	A	-2.8909
75	L	A	0.0000
76	E	A	-2.1469
77	P	A	-1.4316
78	E	A	-2.2542
79	D	A	0.0000
80	F	A	-0.5929
81	A	A	0.0000
82	V	A	-0.1122
83	Y	A	0.0000
84	Y	A	0.2814
85	C	A	0.0000
86	Q	A	0.0000
87	Q	A	0.6958
88	Y	A	1.0762
89	G	A	0.0000
90	G	A	0.1001
91	S	A	0.1729
92	P	A	0.6107
93	I	A	1.9512
94	T	A	1.5040
95	W	A	1.8811
96	T	A	1.3609
97	F	A	1.4497
98	G	A	-0.2038
99	Q	A	-0.9191
100	G	A	0.0000
101	T	A	0.0000
102	T	A	-0.2178
103	L	A	0.0000
104	E	A	-0.6221
105	I	A	0.4602
106	K	A	-1.0366

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	-0.2541	5.1465
4.5	-0.3008	5.1411
5.0	-0.3587	5.1349
5.5	-0.4201	5.1284
6.0	-0.4771	5.1217
6.5	-0.5231	5.1151
7.0	-0.5554	5.1084
7.5	-0.5764	5.1019
8.0	-0.5903	5.0956
8.5	-0.5977	5.0899
9.0	-0.5975	5.0856