Project name: a56ee6fa8fecac2

Chain sequence(s)	A: VLTQSPVTLSLSPGERATLSCRASQSVRSRYLAWYQQKPGQAPRLLIYGASSRAIGIPDRFSASGSGTDFTLTISRLEPEDFAVYYCQQYGSSPRTFGQGTKVEIK
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                                          (00:01:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a56ee6fa8fecac2/tmp/folded.pdb                (00:01:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:19)

• Minimal score value: -3.4372
• Maximal score value: 1.6134
• Average score: -0.7281
• Total score value: -77.177

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	V	A	1.0193
2	L	A	0.0000
3	T	A	-0.3133
4	Q	A	0.0000
5	S	A	-0.1844
6	P	A	0.4137
7	V	A	1.2831
8	T	A	0.4339
9	L	A	0.2669
10	S	A	-0.3600
11	L	A	-0.5528
12	S	A	-1.0496
13	P	A	-1.6351
14	G	A	-2.0744
15	E	A	-2.7484
16	R	A	-3.1810
17	A	A	0.0000
18	T	A	-0.6371
19	L	A	0.0000
20	S	A	-0.6034
21	C	A	0.0000
22	R	A	-2.0465
23	A	A	-1.0162
24	S	A	-0.7794
25	Q	A	-1.5838
26	S	A	-1.6688
27	V	A	-1.8772
28	R	A	-2.5828
29	S	A	-1.9941
30	R	A	-2.2012
31	Y	A	-1.0949
32	L	A	0.0000
33	A	A	0.0000
34	W	A	0.0000
35	Y	A	0.1020
36	Q	A	0.0000
37	Q	A	-1.1893
38	K	A	-1.6649
39	P	A	-1.1012
40	G	A	-1.3653
41	Q	A	-1.9538
42	A	A	-1.2262
43	P	A	-1.1879
44	R	A	-1.3996
45	L	A	0.0042
46	L	A	0.0000
47	I	A	0.0000
48	Y	A	-0.0688
49	G	A	-1.1700
50	A	A	0.0000
51	S	A	-0.8577
52	S	A	-0.6531
53	R	A	-0.8866
54	A	A	0.0000
55	I	A	1.6134
56	G	A	0.2221
57	I	A	-0.2271
58	P	A	-0.9439
59	D	A	-2.3653
60	R	A	-2.0034
61	F	A	0.0000
62	S	A	-0.9018
63	A	A	0.0000
64	S	A	-0.6539
65	G	A	-1.2114
66	S	A	-1.6248
67	G	A	-1.5797
68	T	A	-1.8833
69	D	A	-2.0252
70	F	A	0.0000
71	T	A	-0.7193
72	L	A	0.0000
73	T	A	-0.7978
74	I	A	0.0000
75	S	A	-2.4279
76	R	A	-3.4372
77	L	A	0.0000
78	E	A	-2.2819
79	P	A	-1.3294
80	E	A	-2.1258
81	D	A	0.0000
82	F	A	-0.5693
83	A	A	0.0000
84	V	A	-0.2104
85	Y	A	0.0000
86	Y	A	0.0419
87	C	A	0.0000
88	Q	A	0.2455
89	Q	A	-0.4969
90	Y	A	-0.9521
91	G	A	-1.3012
92	S	A	-1.0795
93	S	A	-1.1595
94	P	A	-1.0729
95	R	A	-1.6219
96	T	A	-0.2730
97	F	A	0.7705
98	G	A	0.0000
99	Q	A	-0.5027
100	G	A	0.0000
101	T	A	0.0000
102	K	A	-0.4314
103	V	A	0.0000
104	E	A	-0.2553
105	I	A	0.6618
106	K	A	-0.8813

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	-0.911	2.4742
4.5	-0.9489	2.4742
5.0	-0.9944	2.4742
5.5	-1.0404	2.4742
6.0	-1.0792	2.4742
6.5	-1.1042	2.4742
7.0	-1.114	2.4742
7.5	-1.1125	2.4742
8.0	-1.1044	2.4742
8.5	-1.091	2.4742
9.0	-1.0721	2.4742