Project name: f21e1fcc7e39e79

Chain sequence(s)	A: QMTQSPSTLSASVGDRVTITCRASQSISSWLAWYQQKPGKAPKLLIYKASSLESGVPSRFSGSGSGTEFTLTISSLQPDDFATYYCQQYNSYWTFGQGTKVEIK
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                                          (00:01:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f21e1fcc7e39e79/tmp/folded.pdb                (00:01:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:39)

• Minimal score value: -2.7389
• Maximal score value: 1.818
• Average score: -0.5962
• Total score value: -62.0066

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	-1.2881
2	M	A	0.0000
3	T	A	-1.0748
4	Q	A	0.0000
5	S	A	-0.7611
6	P	A	-0.6297
7	S	A	-0.9041
8	T	A	-1.0958
9	L	A	-0.7511
10	S	A	-1.0282
11	A	A	0.0000
12	S	A	-0.3503
13	V	A	0.3523
14	G	A	-0.8609
15	D	A	-1.7767
16	R	A	-2.3332
17	V	A	0.0000
18	T	A	-0.6261
19	I	A	0.0000
20	T	A	-0.7836
21	C	A	0.0000
22	R	A	-2.4933
23	A	A	-1.9097
24	S	A	-1.7708
25	Q	A	-2.0424
26	S	A	-1.4384
27	I	A	0.0000
28	S	A	-0.8857
29	S	A	-0.8026
30	W	A	-0.1559
31	L	A	0.0000
32	A	A	0.0000
33	W	A	0.0000
34	Y	A	0.0735
35	Q	A	0.0000
36	Q	A	-1.6038
37	K	A	-2.1437
38	P	A	-1.3936
39	G	A	-1.6523
40	K	A	-2.4888
41	A	A	-1.4768
42	P	A	-1.2993
43	K	A	-1.3947
44	L	A	-0.0990
45	L	A	0.0000
46	I	A	0.0000
47	Y	A	0.0667
48	K	A	-1.0426
49	A	A	0.0000
50	S	A	-0.6154
51	S	A	-0.3595
52	L	A	-0.0498
53	E	A	-0.5335
54	S	A	-0.5825
55	G	A	-0.6975
56	V	A	0.0000
57	P	A	-0.4929
58	S	A	-0.5275
59	R	A	-0.8800
60	F	A	0.0000
61	S	A	-0.3559
62	G	A	-0.4223
63	S	A	-0.9972
64	G	A	-1.4535
65	S	A	-1.3188
66	G	A	-1.2779
67	T	A	-1.9766
68	E	A	-2.7389
69	F	A	0.0000
70	T	A	-0.8573
71	L	A	0.0000
72	T	A	-0.6191
73	I	A	0.0000
74	S	A	-1.3790
75	S	A	-1.2092
76	L	A	0.0000
77	Q	A	-1.0763
78	P	A	-0.9233
79	D	A	-1.9438
80	D	A	0.0000
81	F	A	-0.8208
82	A	A	0.0000
83	T	A	0.0000
84	Y	A	0.0000
85	Y	A	0.0422
86	C	A	0.0000
87	Q	A	0.0000
88	Q	A	0.0000
89	Y	A	0.8159
90	N	A	-0.0245
91	S	A	0.4725
92	Y	A	1.6377
93	W	A	1.8180
94	T	A	1.0105
95	F	A	1.1744
96	G	A	0.0000
97	Q	A	-0.9930
98	G	A	0.0000
99	T	A	0.0000
100	K	A	-2.0355
101	V	A	0.0000
102	E	A	-1.4045
103	I	A	0.4567
104	K	A	-1.0039

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	-0.6411	4.3533
4.5	-0.6719	4.3533
5.0	-0.7097	4.3533
5.5	-0.7436	4.3533
6.0	-0.762	4.3533
6.5	-0.7565	4.3532
7.0	-0.727	4.3531
7.5	-0.6813	4.3528
8.0	-0.6276	4.3517
8.5	-0.5702	4.3485
9.0	-0.5103	4.3384