Project name: bbf1ca2305bbd95

Chain sequence(s)	A: QQLTQSPSSLSASVGDRVTITCRASQSISSWLAWYQQKPGKAPKLLIYKVSSLESGVPSRFSGSGSGTEFTLTISSLQPDDCATYYCQQYGTFGQGTKLEIK
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                                          (00:01:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bbf1ca2305bbd95/tmp/folded.pdb                (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:03)

• Minimal score value: -2.4724
• Maximal score value: 1.2119
• Average score: -0.691
• Total score value: -70.4851

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	-1.8731
2	Q	A	-2.1331
3	L	A	0.0000
4	T	A	-1.0124
5	Q	A	0.0000
6	S	A	-0.7004
7	P	A	-0.6227
8	S	A	-0.8757
9	S	A	-1.0676
10	L	A	-0.9250
11	S	A	-1.2942
12	A	A	0.0000
13	S	A	-0.7433
14	V	A	0.1078
15	G	A	-0.7678
16	D	A	-1.6243
17	R	A	-2.2921
18	V	A	0.0000
19	T	A	-0.6274
20	I	A	0.0000
21	T	A	-0.6890
22	C	A	0.0000
23	R	A	-2.0132
24	A	A	0.0000
25	S	A	-1.8789
26	Q	A	-2.0226
27	S	A	-1.3057
28	I	A	0.0000
29	S	A	-0.6653
30	S	A	-0.6009
31	W	A	0.3690
32	L	A	0.0000
33	A	A	0.4149
34	W	A	0.0000
35	Y	A	0.0453
36	Q	A	0.0000
37	Q	A	-1.5351
38	K	A	-2.0520
39	P	A	-1.3865
40	G	A	-1.6431
41	K	A	-2.4724
42	A	A	-1.4706
43	P	A	-1.2843
44	K	A	-1.4598
45	L	A	-0.2124
46	L	A	0.0000
47	I	A	0.0000
48	Y	A	-0.0356
49	K	A	-1.2254
50	V	A	0.0000
51	S	A	-0.6772
52	S	A	-0.3946
53	L	A	-0.0837
54	E	A	-0.5295
55	S	A	-0.5856
56	G	A	-0.6901
57	V	A	0.0000
58	P	A	-0.4851
59	S	A	-0.4629
60	R	A	-0.8797
61	F	A	0.0000
62	S	A	-0.3489
63	G	A	-0.4375
64	S	A	-0.9447
65	G	A	-1.2948
66	S	A	-1.1599
67	G	A	-1.1098
68	T	A	-1.7143
69	E	A	-2.3875
70	F	A	0.0000
71	T	A	-0.7499
72	L	A	0.0000
73	T	A	-0.6186
74	I	A	0.0000
75	S	A	-1.3685
76	S	A	-1.1656
77	L	A	0.0000
78	Q	A	-1.1601
79	P	A	-1.2150
80	D	A	-2.2340
81	D	A	0.0000
82	C	A	-1.4500
83	A	A	0.0000
84	T	A	-1.1204
85	Y	A	0.0000
86	Y	A	-0.0436
87	C	A	0.0000
88	Q	A	0.5844
89	Q	A	0.0000
90	Y	A	1.2119
91	G	A	0.2324
92	T	A	0.0267
93	F	A	0.5877
94	G	A	0.0000
95	Q	A	-1.1713
96	G	A	0.0000
97	T	A	0.0000
98	K	A	-1.8390
99	L	A	0.0000
100	E	A	-2.3232
101	I	A	-1.2085
102	K	A	-1.6998

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	-0.799	2.2242
4.5	-0.8357	2.2242
5.0	-0.879	2.2242
5.5	-0.9179	2.2242
6.0	-0.94	2.2242
6.5	-0.9357	2.2242
7.0	-0.9053	2.2242
7.5	-0.8585	2.2242
8.0	-0.8036	2.2241
8.5	-0.7443	2.2239
9.0	-0.681	2.2233