Project name: 179db336a3ab15e

Chain sequence(s)	A: LSELTQDPAVSVALGQTVRITCQGGSLRSYYASWYQQKPGQAPVLVIYGKNNRPSGIPDRFSGSSSGNTASLTITGAQAEDEADYYCNSRDSSGNVVFGGGTKLTVL
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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/179db336a3ab15e/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:46)

• Minimal score value: -2.3423
• Maximal score value: 1.6619
• Average score: -0.6592
• Total score value: -70.5378

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	L	A	0.8009
2	S	A	-0.5975
3	E	A	-1.5181
4	L	A	0.0000
5	T	A	-1.2633
6	Q	A	-1.6297
7	D	A	-2.3423
8	P	A	-1.6533
9	A	A	-1.2212
10	V	A	-0.7199
11	S	A	0.0201
12	V	A	0.0000
13	A	A	0.8323
14	L	A	1.1871
15	G	A	-0.2671
16	Q	A	-0.8314
17	T	A	-1.0696
18	V	A	0.0000
19	R	A	-1.8533
20	I	A	0.0000
21	T	A	-1.1663
22	C	A	0.0000
23	Q	A	-2.1229
24	G	A	-1.6226
25	G	A	-1.7197
26	S	A	-1.4923
27	L	A	0.0000
28	R	A	-2.2139
29	S	A	-1.0598
30	Y	A	-0.3480
31	Y	A	-0.0232
32	A	A	0.0000
33	S	A	0.2552
34	W	A	0.0000
35	Y	A	0.7544
36	Q	A	-0.2680
37	Q	A	-1.0534
38	K	A	-1.7207
39	P	A	-1.3467
40	G	A	-1.3238
41	Q	A	-1.5281
42	A	A	-0.5143
43	P	A	0.0554
44	V	A	1.3762
45	L	A	1.1148
46	V	A	0.0000
47	I	A	0.0000
48	Y	A	-0.3834
49	G	A	-0.9435
50	K	A	-2.1443
51	N	A	-2.3227
52	N	A	-2.0621
53	R	A	-2.0086
54	P	A	-0.5315
55	S	A	-0.7112
56	G	A	-0.8376
57	I	A	-0.5581
58	P	A	-1.2431
59	D	A	-2.1710
60	R	A	-1.2740
61	F	A	0.0000
62	S	A	-1.4741
63	G	A	-1.3053
64	S	A	-0.9551
65	S	A	-1.1473
66	S	A	-0.9926
67	G	A	-1.7058
68	N	A	-1.7723
69	T	A	-1.2259
70	A	A	0.0000
71	S	A	0.0000
72	L	A	0.0000
73	T	A	-0.9207
74	I	A	0.0000
75	T	A	-1.0760
76	G	A	-0.8120
77	A	A	0.0000
78	Q	A	-0.9358
79	A	A	-0.8007
80	E	A	-2.3076
81	D	A	0.0000
82	E	A	-2.0106
83	A	A	0.0000
84	D	A	-1.7273
85	Y	A	0.0000
86	Y	A	0.2783
87	C	A	0.0000
88	N	A	0.8488
89	S	A	0.0000
90	R	A	-1.0823
91	D	A	-0.9992
92	S	A	-0.7125
93	S	A	-0.8656
94	G	A	-0.9163
95	N	A	-0.8375
96	V	A	0.9089
97	V	A	0.5846
98	F	A	1.3175
99	G	A	-0.2134
100	G	A	-0.8906
101	G	A	-0.9112
102	T	A	0.0000
103	K	A	-2.3037
104	L	A	0.0000
105	T	A	-0.2676
106	V	A	0.3163
107	L	A	1.6619

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	-0.4143	3.3607
4.5	-0.462	3.2906
5.0	-0.518	3.2017
5.5	-0.5735	3.108
6.0	-0.619	3.0233
6.5	-0.6475	2.9608
7.0	-0.6593	2.9252
7.5	-0.6607	2.9081
8.0	-0.6559	2.9
8.5	-0.6454	2.8962
9.0	-0.6282	2.8947