Project name: b5a0400783abda8

Chain sequence(s)	A: DIQMTQSPSSLSASVGDRVTITCQASQDISSYLNWSQQKPGKAPKLLIFEASDLETGVPSRFSGSGSGTDFTFTISSLLPEDIATYYCQQYDNLPFTFGPGTKVDIK
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                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b5a0400783abda8/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)

• Minimal score value: -2.9549
• Maximal score value: 1.5611
• Average score: -0.6851
• Total score value: -73.3008

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	D	A	-1.9154
2	I	A	-1.5758
3	Q	A	-1.5962
4	M	A	0.0000
5	T	A	-0.6741
6	Q	A	0.0000
7	S	A	-0.6368
8	P	A	-0.6230
9	S	A	-0.8626
10	S	A	-1.3035
11	L	A	-1.0619
12	S	A	-1.3640
13	A	A	-1.1095
14	S	A	-0.6580
15	V	A	0.4200
16	G	A	-0.5188
17	D	A	-1.6234
18	R	A	-2.3460
19	V	A	0.0000
20	T	A	-0.6512
21	I	A	0.0000
22	T	A	-0.7113
23	C	A	0.0000
24	Q	A	-2.1598
25	A	A	0.0000
26	S	A	-2.1410
27	Q	A	-2.9549
28	D	A	-2.8582
29	I	A	0.0000
30	S	A	-1.2345
31	S	A	-0.8007
32	Y	A	-0.2155
33	L	A	0.0000
34	N	A	0.0796
35	W	A	0.0000
36	S	A	-0.2150
37	Q	A	0.0000
38	Q	A	-1.5689
39	K	A	-1.9369
40	P	A	-1.2801
41	G	A	-1.6149
42	K	A	-2.4561
43	A	A	-1.4923
44	P	A	-1.3792
45	K	A	-1.4269
46	L	A	-0.0677
47	L	A	0.0000
48	I	A	0.0000
49	F	A	-0.3479
50	E	A	-1.1212
51	A	A	0.0000
52	S	A	-1.1341
53	D	A	-1.5329
54	L	A	-0.6509
55	E	A	-0.8171
56	T	A	-0.5352
57	G	A	-0.5424
58	V	A	-0.3359
59	P	A	-0.3710
60	S	A	-0.4706
61	R	A	-0.6334
62	F	A	0.0000
63	S	A	-0.5210
64	G	A	-0.6499
65	S	A	-1.0637
66	G	A	-1.3450
67	S	A	-1.4527
68	G	A	-1.8030
69	T	A	-2.3569
70	D	A	-2.6920
71	F	A	0.0000
72	T	A	-0.7734
73	F	A	0.0000
74	T	A	-0.5958
75	I	A	0.0000
76	S	A	-1.2473
77	S	A	-0.9495
78	L	A	0.0000
79	L	A	-0.1009
80	P	A	-0.6316
81	E	A	-1.7554
82	D	A	0.0000
83	I	A	-0.9749
84	A	A	0.0000
85	T	A	0.0000
86	Y	A	0.0000
87	Y	A	0.1084
88	C	A	0.0000
89	Q	A	0.7729
90	Q	A	0.0000
91	Y	A	0.6096
92	D	A	-0.7002
93	N	A	-0.5925
94	L	A	0.9977
95	P	A	0.9859
96	F	A	1.5611
97	T	A	0.8022
98	F	A	1.3867
99	G	A	0.0000
100	P	A	-0.1392
101	G	A	0.0000
102	T	A	0.0000
103	K	A	-2.2307
104	V	A	0.0000
105	D	A	-2.1430
106	I	A	-1.0748
107	K	A	-1.7048

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	-0.2373	4.8593
4.5	-0.3088	4.7842
5.0	-0.3951	4.6985
5.5	-0.4828	4.6087
6.0	-0.5596	4.5175
6.5	-0.6179	4.4261
7.0	-0.6578	4.3349
7.5	-0.6848	4.245
8.0	-0.7035	4.1589
8.5	-0.7131	4.083
9.0	-0.7084	4.0711