Project name: a47329387e37b30

Chain sequence(s)	A: LTQPPSASGTPGQRVTISCSGSSSNIGSNYVYWYQQLPGTAPKLLIYRNNQRPSGVPDRFSGSKSGTSASLAISGLRSEDEADYYCAAWDDSLRVFGGGTK
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                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a47329387e37b30/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:47)

• Minimal score value: -3.387
• Maximal score value: 1.4094
• Average score: -0.8427
• Total score value: -85.1081

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	0.3622
2	T	A	-0.0403
3	Q	A	0.0000
4	P	A	-0.6893
5	P	A	-0.9806
6	S	A	-1.1181
7	A	A	-0.9658
8	S	A	-1.1686
9	G	A	-1.3174
10	T	A	-1.3747
11	P	A	-1.8286
12	G	A	-2.0516
13	Q	A	-2.6821
14	R	A	-2.7971
15	V	A	-1.2437
16	T	A	-0.6430
17	I	A	0.0000
18	S	A	-0.3444
19	C	A	0.0000
20	S	A	-0.4759
21	G	A	-0.5705
22	S	A	-0.7374
23	S	A	-0.8524
24	S	A	-1.0894
25	N	A	-0.8095
26	I	A	0.0000
27	G	A	-0.9127
28	S	A	-0.8129
29	N	A	-0.6842
30	Y	A	-0.1575
31	V	A	0.0000
32	Y	A	0.0325
33	W	A	0.0000
34	Y	A	0.0268
35	Q	A	0.0000
36	Q	A	-1.0323
37	L	A	-0.8079
38	P	A	-0.6259
39	G	A	-0.5696
40	T	A	-0.5088
41	A	A	-0.4794
42	P	A	-0.8219
43	K	A	-1.1063
44	L	A	-0.1967
45	L	A	0.0000
46	I	A	0.0000
47	Y	A	-0.8367
48	R	A	-1.7357
49	N	A	-1.6545
50	N	A	-2.2287
51	Q	A	-1.9983
52	R	A	-1.7976
53	P	A	-0.6095
54	S	A	-0.6797
55	G	A	-0.8605
56	V	A	-0.9281
57	P	A	-1.3069
58	D	A	-2.1834
59	R	A	-1.5237
60	F	A	0.0000
61	S	A	-1.2470
62	G	A	-1.2297
63	S	A	-1.2335
64	K	A	-1.2917
65	S	A	-0.8589
66	G	A	-0.9481
67	T	A	-0.8607
68	S	A	-0.7409
69	A	A	0.0000
70	S	A	-0.5800
71	L	A	0.0000
72	A	A	-0.5481
73	I	A	0.0000
74	S	A	-1.9010
75	G	A	-1.8467
76	L	A	-2.5603
77	R	A	-3.3870
78	S	A	-2.5877
79	E	A	-3.0345
80	D	A	0.0000
81	E	A	-3.1480
82	A	A	-1.7656
83	D	A	-1.3625
84	Y	A	0.0000
85	Y	A	0.0402
86	C	A	0.0000
87	A	A	0.0000
88	A	A	0.0000
89	W	A	0.0551
90	D	A	-1.0591
91	D	A	-1.8227
92	S	A	-0.5001
93	L	A	0.6936
94	R	A	0.1669
95	V	A	0.7076
96	F	A	1.4094
97	G	A	0.0000
98	G	A	-0.3281
99	G	A	-0.5448
100	T	A	0.0000
101	K	A	-2.3759

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	-0.7344	3.0188
4.5	-0.7863	3.0027
5.0	-0.844	2.9857
5.5	-0.8994	2.9684
6.0	-0.9446	2.9511
6.5	-0.974	2.9337
7.0	-0.9886	2.9167
7.5	-0.9932	2.9002
8.0	-0.9906	2.8855
8.5	-0.9793	2.8744
9.0	-0.9584	2.868