Project name: 9eda085555c0bb1

Chain sequence(s)	A: ELVMTQSPSSLSASVGDRVTITCRASQSIGRYLHWYQQKAGKAPKLLISATSNLVSGVPSRFSGTGSETDFSLTISSLQPEDFATYYCQQSYTTPYTFGQGTNLEIK
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                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9eda085555c0bb1/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:03)

• Minimal score value: -3.2761
• Maximal score value: 1.7168
• Average score: -0.545
• Total score value: -58.3149

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	-1.6243
2	L	A	0.0000
3	V	A	0.6918
4	M	A	0.0000
5	T	A	-0.5239
6	Q	A	0.0000
7	S	A	-0.6567
8	P	A	-0.4793
9	S	A	-0.6852
10	S	A	-0.7091
11	L	A	-0.4487
12	S	A	-0.7549
13	A	A	0.0000
14	S	A	-0.4065
15	V	A	0.1527
16	G	A	-0.9080
17	D	A	-1.7375
18	R	A	-2.3063
19	V	A	0.0000
20	T	A	-0.6100
21	I	A	0.0000
22	T	A	-0.7736
23	C	A	0.0000
24	R	A	-2.2974
25	A	A	0.0000
26	S	A	-1.1460
27	Q	A	-1.6259
28	S	A	-1.7735
29	I	A	0.0000
30	G	A	-1.7503
31	R	A	-2.0516
32	Y	A	0.0442
33	L	A	0.0000
34	H	A	0.0033
35	W	A	0.0000
36	Y	A	-0.0386
37	Q	A	0.0000
38	Q	A	-1.3713
39	K	A	-1.7973
40	A	A	-1.0339
41	G	A	-1.4779
42	K	A	-2.3768
43	A	A	-1.4336
44	P	A	-1.2839
45	K	A	-1.3395
46	L	A	0.0291
47	L	A	0.0000
48	I	A	0.0000
49	S	A	-0.3098
50	A	A	-0.7393
51	T	A	0.0000
52	S	A	-1.0470
53	N	A	-1.0804
54	L	A	-0.0628
55	V	A	0.1837
56	S	A	-0.1469
57	G	A	-0.3338
58	V	A	-0.0725
59	P	A	-0.2785
60	S	A	-0.3685
61	R	A	-0.7460
62	F	A	0.0000
63	S	A	-0.4796
64	G	A	0.0000
65	T	A	-0.9262
66	G	A	-1.7684
67	S	A	-2.3916
68	E	A	-3.1835
69	T	A	-2.8765
70	D	A	-3.2761
71	F	A	0.0000
72	S	A	-0.7751
73	L	A	0.0000
74	T	A	-0.5697
75	I	A	0.0000
76	S	A	-1.2984
77	S	A	-1.1387
78	L	A	0.0000
79	Q	A	-0.9834
80	P	A	-0.8719
81	E	A	-1.9205
82	D	A	0.0000
83	F	A	-0.4587
84	A	A	0.0000
85	T	A	-0.7227
86	Y	A	0.0000
87	Y	A	0.1315
88	C	A	0.0000
89	Q	A	0.0000
90	Q	A	0.0000
91	S	A	0.9869
92	Y	A	1.0905
93	T	A	0.5624
94	T	A	0.2024
95	P	A	0.3645
96	Y	A	1.7168
97	T	A	1.2110
98	F	A	1.4844
99	G	A	0.0000
100	Q	A	-0.7006
101	G	A	0.0000
102	T	A	0.0000
103	N	A	-0.9534
104	L	A	0.0000
105	E	A	-0.9237
106	I	A	0.6367
107	K	A	-0.9811

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	-0.5062	3.1593
4.5	-0.552	3.1593
5.0	-0.608	3.1593
5.5	-0.6641	3.1593
6.0	-0.7087	3.1593
6.5	-0.7319	3.1593
7.0	-0.7328	3.1592
7.5	-0.719	3.1592
8.0	-0.6978	3.159
8.5	-0.672	3.1583
9.0	-0.6417	3.1561