Project name: 35c4fcc74e8d09a

Chain sequence(s)	A: ELVMTQSPSSLSASVGDRVTITCRASQSIGRYLHWYQQKAGKAPKLLISATSNLVGGVPSRFSGTGSETDFSLTISSLQPEDFATYYCQQSYTTPYTFGQGTNLEIK
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                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/35c4fcc74e8d09a/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)

• Minimal score value: -3.3316
• Maximal score value: 1.7791
• Average score: -0.5374
• Total score value: -57.5038

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	E	A	-1.5845
2	L	A	0.0000
3	V	A	0.8134
4	M	A	0.0000
5	T	A	-0.5593
6	Q	A	0.0000
7	S	A	-0.6910
8	P	A	-0.4924
9	S	A	-0.7085
10	S	A	-0.6999
11	L	A	-0.4216
12	S	A	-0.7506
13	A	A	0.0000
14	S	A	-0.1924
15	V	A	0.6967
16	G	A	-0.7085
17	D	A	-1.6498
18	R	A	-2.2615
19	V	A	0.0000
20	T	A	-0.6092
21	I	A	0.0000
22	T	A	-0.7996
23	C	A	0.0000
24	R	A	-2.3949
25	A	A	0.0000
26	S	A	-1.1279
27	Q	A	-1.6222
28	S	A	-1.7880
29	I	A	0.0000
30	G	A	-1.7415
31	R	A	-2.0342
32	Y	A	0.1062
33	L	A	0.0000
34	H	A	0.0425
35	W	A	0.0000
36	Y	A	-0.1272
37	Q	A	0.0000
38	Q	A	-1.4622
39	K	A	-1.7893
40	A	A	-1.0488
41	G	A	-1.4843
42	K	A	-2.4265
43	A	A	-1.5170
44	P	A	-1.4515
45	K	A	-1.6835
46	L	A	-0.1753
47	L	A	0.0000
48	I	A	0.0000
49	S	A	-0.2991
50	A	A	-0.7180
51	T	A	0.0000
52	S	A	-1.0416
53	N	A	-1.0988
54	L	A	-0.1535
55	V	A	-0.0201
56	G	A	-0.4500
57	G	A	-0.5403
58	V	A	0.0000
59	P	A	-0.3426
60	S	A	-0.3935
61	R	A	-0.6904
62	F	A	0.0000
63	S	A	-0.4654
64	G	A	0.0000
65	T	A	-0.9268
66	G	A	-1.7927
67	S	A	-2.4120
68	E	A	-3.2113
69	T	A	-2.9233
70	D	A	-3.3316
71	F	A	0.0000
72	S	A	-0.7926
73	L	A	0.0000
74	T	A	-0.5589
75	I	A	0.0000
76	S	A	-1.3121
77	S	A	-1.1129
78	L	A	0.0000
79	Q	A	-0.5924
80	P	A	-0.5665
81	E	A	-1.3879
82	D	A	0.0000
83	F	A	-0.3512
84	A	A	0.0000
85	T	A	-0.7392
86	Y	A	0.0000
87	Y	A	0.0879
88	C	A	0.0000
89	Q	A	0.0000
90	Q	A	0.0000
91	S	A	1.0270
92	Y	A	1.1336
93	T	A	0.5791
94	T	A	0.1933
95	P	A	0.3680
96	Y	A	1.7791
97	T	A	1.3069
98	F	A	1.6599
99	G	A	0.0000
100	Q	A	-0.7896
101	G	A	0.0000
102	T	A	0.0000
103	N	A	-0.9866
104	L	A	0.0000
105	E	A	-1.0209
106	I	A	0.6299
107	K	A	-0.9024

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	-0.4925	3.5239
4.5	-0.5356	3.5271
5.0	-0.5892	3.5308
5.5	-0.6432	3.5335
6.0	-0.686	3.5349
6.5	-0.7078	3.5354
7.0	-0.7074	3.5356
7.5	-0.6919	3.5356
8.0	-0.6686	3.5356
8.5	-0.6407	3.5355
9.0	-0.6081	3.5351