Project name: 479193d8c602bc8

Chain sequence(s)	A: QRVTISCTGSSSNIVEGHDVHWYQQFPGKAPKLLIYGNNNRPSGVPDRFSGSKSGTSASLAITGLQAEDEADYYCQSYDSSLSFNWVFGGGTKLTVL
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                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/479193d8c602bc8/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:56)

• Minimal score value: -2.3779
• Maximal score value: 2.0778
• Average score: -0.5486
• Total score value: -53.2121

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	Q	A	-2.2096
2	R	A	-2.3779
3	V	A	-0.9177
4	T	A	-0.4042
5	I	A	0.0000
6	S	A	-0.3418
7	C	A	0.0000
8	T	A	-0.4322
9	G	A	-0.4387
10	S	A	-0.4056
11	S	A	-0.6155
12	S	A	-0.0925
13	N	A	-0.1635
14	I	A	0.0000
15	V	A	-1.2159
16	E	A	-2.2626
17	G	A	-1.4074
18	H	A	0.0000
19	D	A	-1.2046
20	V	A	0.0000
21	H	A	-0.2086
22	W	A	0.0000
23	Y	A	0.0492
24	Q	A	0.0000
25	Q	A	-1.2574
26	F	A	-1.2211
27	P	A	-0.8597
28	G	A	-1.3204
29	K	A	-2.0848
30	A	A	-1.2244
31	P	A	-1.0970
32	K	A	-1.2131
33	L	A	-0.1333
34	L	A	0.0000
35	I	A	0.0000
36	Y	A	-0.3554
37	G	A	-0.8599
38	N	A	-1.3897
39	N	A	-1.9972
40	N	A	-1.5723
41	R	A	-1.6983
42	P	A	-0.7123
43	S	A	-0.6956
44	G	A	-0.8660
45	V	A	-1.0034
46	P	A	-1.3437
47	D	A	-2.2502
48	R	A	-1.5748
49	F	A	0.0000
50	S	A	-1.1918
51	G	A	-1.0690
52	S	A	-1.0728
53	K	A	-1.3678
54	S	A	-0.9688
55	G	A	-1.0890
56	T	A	-0.8464
57	S	A	-0.6020
58	A	A	0.0000
59	S	A	-0.5486
60	L	A	0.0000
61	A	A	-0.5350
62	I	A	0.0000
63	T	A	-1.7023
64	G	A	-1.5970
65	L	A	-1.4613
66	Q	A	-1.7252
67	A	A	-1.2911
68	E	A	-2.3622
69	D	A	0.0000
70	E	A	-1.8313
71	A	A	0.0000
72	D	A	-1.1404
73	Y	A	0.0000
74	Y	A	-0.0835
75	C	A	0.0000
76	Q	A	0.7397
77	S	A	0.0000
78	Y	A	1.3836
79	D	A	0.0000
80	S	A	0.8686
81	S	A	0.5023
82	L	A	1.4679
83	S	A	1.0572
84	F	A	2.0778
85	N	A	1.0154
86	W	A	1.9000
87	V	A	1.6968
88	F	A	1.5318
89	G	A	0.2258
90	G	A	-0.4653
91	G	A	-0.6581
92	T	A	-1.1185
93	K	A	-1.9460
94	L	A	-0.8821
95	T	A	-0.5138
96	V	A	0.2327
97	L	A	1.5367

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	-0.2807	5.0611
4.5	-0.3196	5.0611
5.0	-0.3661	5.0611
5.5	-0.4125	5.0611
6.0	-0.4492	5.0611
6.5	-0.4658	5.0611
7.0	-0.4597	5.0611
7.5	-0.4384	5.061
8.0	-0.4091	5.061
8.5	-0.3744	5.0609
9.0	-0.3345	5.0605