Project name: 12fde0d6e8a885a

Chain sequence(s)	A: QSPSFLSASVGDRVTITCRASQGISSYLAWYQQKPGKAPKLLIYAASTLQSGVPSRFSGSGSGTEFTLTISSLQPEDFATYYCQQLNSYPLAFGQGTRLEIK
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                                          (00:01:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/12fde0d6e8a885a/tmp/folded.pdb                (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)

• Minimal score value: -2.9504
• Maximal score value: 1.3153
• Average score: -0.4488
• Total score value: -45.7771

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	-1.2486
2	S	A	-0.7797
3	P	A	-0.1546
4	S	A	-0.1360
5	F	A	0.8844
6	L	A	0.2796
7	S	A	-0.4110
8	A	A	0.0000
9	S	A	-0.4021
10	V	A	0.0886
11	G	A	-0.9363
12	D	A	-1.7215
13	R	A	-2.3016
14	V	A	0.0000
15	T	A	-0.6369
16	I	A	0.0000
17	T	A	-1.0137
18	C	A	0.0000
19	R	A	-2.9504
20	A	A	-2.0454
21	S	A	-1.5379
22	Q	A	-2.0956
23	G	A	-1.6522
24	I	A	0.0000
25	S	A	-0.5742
26	S	A	0.0383
27	Y	A	1.0940
28	L	A	0.0000
29	A	A	0.0000
30	W	A	0.0000
31	Y	A	0.0659
32	Q	A	0.0000
33	Q	A	-1.4523
34	K	A	-1.8216
35	P	A	-1.2383
36	G	A	-1.5648
37	K	A	-2.3892
38	A	A	-1.4267
39	P	A	-1.2843
40	K	A	-1.4400
41	L	A	-0.1147
42	L	A	0.0000
43	I	A	0.0000
44	Y	A	1.0504
45	A	A	0.6816
46	A	A	0.0000
47	S	A	-0.0368
48	T	A	0.1889
49	L	A	0.3072
50	Q	A	-0.2515
51	S	A	-0.4325
52	G	A	-0.5495
53	V	A	-0.3327
54	P	A	-0.3352
55	S	A	-0.4305
56	R	A	-0.6848
57	F	A	0.0000
58	S	A	-0.3439
59	G	A	-0.2002
60	S	A	-0.7779
61	G	A	-1.2868
62	S	A	-1.1127
63	G	A	-1.3658
64	T	A	-2.1988
65	E	A	-2.8066
66	F	A	0.0000
67	T	A	-0.9326
68	L	A	0.0000
69	T	A	-0.6063
70	I	A	0.0000
71	S	A	-1.3003
72	S	A	-1.1685
73	L	A	0.0000
74	Q	A	-0.8349
75	P	A	-0.9077
76	E	A	-1.9328
77	D	A	0.0000
78	F	A	-0.6787
79	A	A	0.0000
80	T	A	0.0000
81	Y	A	0.0000
82	Y	A	-0.1230
83	C	A	0.0000
84	Q	A	0.0000
85	Q	A	0.7114
86	L	A	1.1316
87	N	A	0.0252
88	S	A	0.5128
89	Y	A	1.2505
90	P	A	1.0102
91	L	A	1.3153
92	A	A	1.0495
93	F	A	1.3056
94	G	A	-0.3122
95	Q	A	-1.1697
96	G	A	0.0000
97	T	A	0.0000
98	R	A	-1.3586
99	L	A	0.0000
100	E	A	-0.7268
101	I	A	0.6937
102	K	A	-0.9339

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	-0.4014	3.6
4.5	-0.4288	3.6
5.0	-0.4626	3.6
5.5	-0.4946	3.6
6.0	-0.5154	3.6
6.5	-0.5172	3.6
7.0	-0.4999	3.6
7.5	-0.4705	3.6
8.0	-0.4356	3.6
8.5	-0.3982	3.6
9.0	-0.3596	3.5999